============================================================================= 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 5 1.000 2.999 5.656 2.756 -99.200 -91.000 HIS 14 0.900 -9.827 3.654 -7.257 -99.200 -91.000 TYR 28 0.840 11.395 -3.365 -4.177 -99.200 -91.000 TYR 36 0.840 -8.310 1.548 6.559 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hidA12 ALA 2 H -0.00 0.14 0.01 -0.55 8.40 8.00 2hidA12 ALA 2 HA -0.00 -0.07 0.18 -0.75 4.34 3.69 2hidA12 ALA 2 HB3 -0.00 0.01 0.15 -0.04 1.41 1.53 2hidA12 GLN 3 H -0.00 0.30 0.21 -0.55 8.47 8.43 2hidA12 GLN 3 HA 0.02 -0.02 0.47 -0.75 4.36 4.08 2hidA12 GLN 3 HB2 0.02 0.16 0.41 -0.04 2.15 2.70 2hidA12 GLN 3 HB3 0.01 0.09 0.23 -0.04 2.02 2.32 2hidA12 GLN 3 HG2 0.00 -0.09 -0.29 -0.04 2.40 1.98 2hidA12 GLN 3 HG3 -0.00 -0.01 -0.18 -0.04 2.39 2.16 2hidA12 GLN 3 HE21 -0.01 -0.03 -0.16 -0.04 6.97 6.74 2hidA12 GLN 3 HE22 -0.00 -0.01 -0.06 -0.04 7.69 7.58 2hidA12 LYS 4 H 0.04 0.55 0.40 -0.55 8.42 8.86 2hidA12 LYS 4 HA -0.06 0.07 0.47 -0.75 4.32 4.04 2hidA12 LYS 4 HB2 0.02 0.01 -0.42 -0.04 1.87 1.44 2hidA12 LYS 4 HB3 -0.07 0.04 -0.02 -0.04 1.79 1.69 2hidA12 LYS 4 HG2 -0.19 -0.07 0.25 -0.04 1.46 1.41 2hidA12 LYS 4 HG3 -0.09 0.04 0.16 -0.04 1.46 1.53 2hidA12 LYS 4 HD2 -0.18 -0.03 0.03 -0.04 1.69 1.46 2hidA12 LYS 4 HD3 -0.72 0.20 0.15 -0.04 1.68 1.27 2hidA12 LYS 4 HE2 -0.13 -0.02 0.07 -0.04 2.99 2.87 2hidA12 LYS 4 HE3 -0.07 -0.04 0.04 -0.04 2.99 2.88 2hidA12 THR 5 H -0.37 0.25 0.24 -0.55 8.28 7.85 2hidA12 THR 5 HA 0.03 0.16 0.98 -0.75 4.39 4.80 2hidA12 THR 5 HB -0.14 -0.02 0.01 -0.04 4.32 4.13 2hidA12 THR 5 HG23 0.01 0.03 0.03 -0.04 1.22 1.25 2hidA12 PHE 6 H 0.12 0.59 0.26 -0.55 8.34 8.76 2hidA12 PHE 6 HA -0.00 0.19 0.76 -0.75 4.62 4.81 2hidA12 PHE 6 HB2 -0.02 -0.00 -0.06 -0.04 3.15 3.03 2hidA12 PHE 6 HB3 -0.02 -0.09 -0.15 -0.04 3.06 2.77 2hidA12 PHE 6 HD2 -0.01 -0.06 -0.34 -0.04 7.28 6.83 2hidA12 PHE 6 HE2 -0.02 -0.02 -0.11 -0.04 7.38 7.19 2hidA12 PHE 6 HZ -0.02 -0.04 -0.07 -0.04 7.32 7.15 2hidA12 LYS 7 H 0.07 -0.04 0.16 -0.55 8.42 8.05 2hidA12 LYS 7 HA 0.06 0.19 0.87 -0.75 4.32 4.68 2hidA12 LYS 7 HB2 0.02 0.02 0.05 -0.04 1.87 1.92 2hidA12 LYS 7 HB3 0.03 -0.06 0.15 -0.04 1.79 1.86 2hidA12 LYS 7 HG2 0.03 0.02 -0.22 -0.04 1.46 1.24 2hidA12 LYS 7 HG3 0.04 0.04 -0.10 -0.04 1.46 1.39 2hidA12 LYS 7 HD2 0.03 0.04 -0.07 -0.04 1.69 1.64 2hidA12 LYS 7 HD3 0.02 -0.02 -0.04 -0.04 1.68 1.60 2hidA12 LYS 7 HE2 0.02 -0.01 -0.07 -0.04 2.99 2.89 2hidA12 LYS 7 HE3 0.01 0.03 -0.04 -0.04 2.99 2.96 2hidA12 VAL 8 H 0.03 0.53 0.23 -0.55 8.24 8.48 2hidA12 VAL 8 HA 0.02 0.16 0.77 -0.75 4.13 4.33 2hidA12 VAL 8 HB -0.03 -0.08 0.27 -0.04 2.12 2.25 2hidA12 VAL 8 HG13 -0.01 0.01 -0.09 -0.04 0.97 0.84 2hidA12 VAL 8 HG23 -0.04 0.03 -0.01 -0.04 0.95 0.88 2hidA12 THR 9 H 0.02 0.20 0.29 -0.55 8.28 8.25 2hidA12 THR 9 HA 0.02 0.09 0.91 -0.75 4.39 4.65 2hidA12 THR 9 HB 0.02 0.03 -0.01 -0.04 4.32 4.32 2hidA12 THR 9 HG23 0.01 -0.00 0.02 -0.04 1.22 1.21 2hidA12 ALA 10 H 0.02 0.04 0.16 -0.55 8.40 8.06 2hidA12 ALA 10 HA 0.01 -0.00 0.44 -0.75 4.34 4.04 2hidA12 ALA 10 HB3 0.02 0.05 0.18 -0.04 1.41 1.62 2hidA12 ASP 11 H 0.01 0.07 0.21 -0.55 8.40 8.14 2hidA12 ASP 11 HA 0.01 0.06 0.42 -0.75 4.63 4.36 2hidA12 ASP 11 HB2 -0.00 -0.03 0.11 -0.04 2.71 2.75 2hidA12 ASP 11 HB3 0.00 0.04 0.16 -0.04 2.70 2.86 2hidA12 SER 12 H -0.01 0.11 0.10 -0.55 8.46 8.12 2hidA12 SER 12 HA -0.04 0.00 0.37 -0.75 4.49 4.08 2hidA12 SER 12 HB2 -0.16 -0.06 -0.00 -0.04 3.95 3.69 2hidA12 SER 12 HB3 -0.06 -0.05 -0.31 -0.04 3.93 3.47 2hidA12 GLY 13 H 0.03 0.52 -0.61 -0.55 8.43 7.82 2hidA12 GLY 13 HA2 0.01 0.07 -0.24 -0.51 4.01 3.34 2hidA12 GLY 13 HA3 0.01 0.20 0.59 -0.51 4.01 4.30 2hidA12 ILE 14 H 0.02 0.48 -0.03 -0.55 8.25 8.17 2hidA12 ILE 14 HA 0.01 0.11 0.87 -0.75 4.18 4.41 2hidA12 ILE 14 HB -0.06 -0.02 0.05 -0.04 1.89 1.82 2hidA12 ILE 14 HG12 -0.07 0.06 -0.21 -0.04 1.49 1.22 2hidA12 ILE 14 HG13 -0.08 -0.06 -0.47 -0.04 1.21 0.56 2hidA12 ILE 14 HG23 -0.09 0.00 -0.14 -0.04 0.93 0.66 2hidA12 ILE 14 HD13 -0.16 -0.01 -0.12 -0.04 0.88 0.55 2hidA12 HIS 15 H -0.26 0.11 0.08 -0.55 8.41 7.79 2hidA12 HIS 15 HA -0.02 0.29 0.81 -0.75 4.63 4.96 2hidA12 HIS 15 HB2 -0.01 -0.18 0.19 -0.04 3.26 3.22 2hidA12 HIS 15 HB3 -0.01 0.18 -0.06 -0.04 3.20 3.26 2hidA12 HIS 15 HD2 -0.01 -0.05 0.02 -0.04 6.97 6.88 2hidA12 HIS 15 HE1 -0.02 0.12 -0.05 -0.04 7.75 7.76 2hidA12 ALA 16 H 0.11 0.23 0.14 -0.55 8.40 8.32 2hidA12 ALA 16 HA -0.03 0.10 0.43 -0.75 4.34 4.08 2hidA12 ALA 16 HB3 0.02 0.04 0.08 -0.04 1.41 1.50 2hidA12 ARG 17 H -0.11 0.05 -0.30 -0.55 8.46 7.55 2hidA12 ARG 17 HA -0.05 0.11 0.45 -0.75 4.34 4.09 2hidA12 ARG 17 HB2 -0.01 -0.05 0.10 -0.04 1.90 1.90 2hidA12 ARG 17 HB3 -0.16 0.08 -0.00 -0.04 1.80 1.68 2hidA12 ARG 17 HG2 0.00 0.01 0.04 -0.04 1.67 1.68 2hidA12 ARG 17 HG3 0.08 -0.01 0.01 -0.04 1.67 1.71 2hidA12 ARG 17 HD2 0.13 0.02 -0.02 -0.04 3.22 3.31 2hidA12 ARG 17 HD3 0.02 0.02 -0.03 -0.04 3.22 3.19 2hidA12 PRO 18 HA -0.13 0.12 0.43 -0.51 4.44 4.35 2hidA12 PRO 18 HB2 -0.16 0.05 -0.02 -0.04 2.28 2.11 2hidA12 PRO 18 HB3 -0.16 0.09 0.07 -0.04 2.02 1.98 2hidA12 PRO 18 HG2 -0.32 0.04 0.11 -0.04 2.03 1.82 2hidA12 PRO 18 HG3 -0.44 0.19 0.09 -0.04 2.03 1.83 2hidA12 PRO 18 HD2 -0.76 -0.01 -0.23 -0.04 3.68 2.64 2hidA12 PRO 18 HD3 -1.10 0.17 0.09 -0.04 3.65 2.78 2hidA12 ALA 19 H -0.17 0.29 -0.46 -0.55 8.40 7.52 2hidA12 ALA 19 HA -0.08 0.07 0.46 -0.75 4.34 4.04 2hidA12 ALA 19 HB3 -0.06 0.05 0.03 -0.04 1.41 1.39 2hidA12 THR 20 H -0.07 0.38 -0.37 -0.55 8.28 7.66 2hidA12 THR 20 HA -0.03 0.07 0.54 -0.75 4.39 4.21 2hidA12 THR 20 HB -0.04 0.11 0.15 -0.04 4.32 4.51 2hidA12 THR 20 HG23 -0.02 -0.02 -0.01 -0.04 1.22 1.13 2hidA12 VAL 21 H -0.06 0.28 -0.18 -0.55 8.24 7.73 2hidA12 VAL 21 HA -0.03 0.09 0.50 -0.75 4.13 3.94 2hidA12 VAL 21 HB -0.06 0.05 0.06 -0.04 2.12 2.14 2hidA12 VAL 21 HG13 -0.03 0.00 -0.01 -0.04 0.97 0.89 2hidA12 VAL 21 HG23 -0.04 0.07 0.03 -0.04 0.95 0.98 2hidA12 LEU 22 H -0.06 0.32 -0.33 -0.55 8.37 7.75 2hidA12 LEU 22 HA -0.06 0.06 0.48 -0.75 4.35 4.08 2hidA12 LEU 22 HB2 -0.08 0.10 0.14 -0.04 1.64 1.76 2hidA12 LEU 22 HB3 -0.08 -0.05 -0.07 -0.04 1.64 1.40 2hidA12 LEU 22 HG -0.09 0.04 -0.01 -0.04 1.64 1.53 2hidA12 LEU 22 HD13 -0.13 -0.02 -0.09 -0.04 0.93 0.64 2hidA12 LEU 22 HD23 -0.14 -0.02 -0.06 -0.04 0.89 0.63 2hidA12 VAL 23 H -0.04 0.39 -0.28 -0.55 8.24 7.77 2hidA12 VAL 23 HA -0.01 -0.00 0.29 -0.75 4.13 3.65 2hidA12 VAL 23 HB -0.02 0.19 0.12 -0.04 2.12 2.37 2hidA12 VAL 23 HG13 -0.02 -0.02 0.05 -0.04 0.97 0.94 2hidA12 VAL 23 HG23 -0.00 -0.02 -0.03 -0.04 0.95 0.86 2hidA12 GLN 24 H -0.01 0.26 -0.56 -0.55 8.47 7.61 2hidA12 GLN 24 HA -0.00 0.05 0.39 -0.75 4.36 4.04 2hidA12 GLN 24 HB2 -0.01 0.11 0.11 -0.04 2.15 2.33 2hidA12 GLN 24 HB3 -0.00 -0.03 -0.04 -0.04 2.02 1.90 2hidA12 GLN 24 HG2 -0.01 -0.01 0.02 -0.04 2.40 2.36 2hidA12 GLN 24 HG3 -0.01 0.00 0.03 -0.04 2.39 2.37 2hidA12 GLN 24 HE21 -0.01 -0.00 -0.01 -0.04 6.97 6.90 2hidA12 GLN 24 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.60 2hidA12 THR 25 H 0.00 0.33 -0.27 -0.55 8.28 7.80 2hidA12 THR 25 HA 0.06 0.04 0.37 -0.75 4.39 4.11 2hidA12 THR 25 HB 0.01 0.03 0.09 -0.04 4.32 4.41 2hidA12 THR 25 HG23 0.07 0.01 -0.17 -0.04 1.22 1.08 2hidA12 ALA 26 H 0.04 0.50 -0.15 -0.55 8.40 8.24 2hidA12 ALA 26 HA 0.22 -0.01 0.34 -0.75 4.34 4.14 2hidA12 ALA 26 HB3 0.02 0.00 -0.00 -0.04 1.41 1.39 2hidA12 SER 27 H 0.06 0.25 -0.83 -0.55 8.46 7.38 2hidA12 SER 27 HA 0.03 -0.00 0.40 -0.75 4.49 4.16 2hidA12 SER 27 HB2 0.01 0.12 0.15 -0.04 3.95 4.18 2hidA12 SER 27 HB3 0.00 0.24 0.12 -0.04 3.93 4.25 2hidA12 LYS 28 H 0.04 0.42 -0.60 -0.55 8.42 7.72 2hidA12 LYS 28 HA -0.18 0.09 0.59 -0.75 4.32 4.06 2hidA12 LYS 28 HB2 -0.30 0.21 0.10 -0.04 1.87 1.84 2hidA12 LYS 28 HB3 -0.56 -0.11 0.17 -0.04 1.79 1.25 2hidA12 LYS 28 HG2 -0.14 -0.06 0.03 -0.04 1.46 1.24 2hidA12 LYS 28 HG3 -0.09 0.03 -0.10 -0.04 1.46 1.26 2hidA12 LYS 28 HD2 -0.03 0.07 0.01 -0.04 1.69 1.70 2hidA12 LYS 28 HD3 -0.09 -0.04 0.03 -0.04 1.68 1.54 2hidA12 LYS 28 HE2 -0.05 -0.00 -0.01 -0.04 2.99 2.88 2hidA12 LYS 28 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 2hidA12 TYR 29 H 0.06 0.50 -0.58 -0.55 8.29 7.72 2hidA12 TYR 29 HA -0.00 0.06 0.81 -0.75 4.56 4.67 2hidA12 TYR 29 HB2 -0.00 0.12 0.03 -0.04 3.06 3.17 2hidA12 TYR 29 HB3 -0.00 -0.22 -0.03 -0.04 2.98 2.70 2hidA12 TYR 29 HD2 -0.00 -0.03 -0.06 -0.04 7.15 7.01 2hidA12 TYR 29 HE2 -0.00 0.04 -0.11 -0.04 6.85 6.73 2hidA12 ASP 30 H 0.07 0.10 0.10 -0.55 8.40 8.12 2hidA12 ASP 30 HA 0.04 0.23 0.55 -0.75 4.63 4.69 2hidA12 ASP 30 HB2 0.03 -0.12 0.12 -0.04 2.71 2.69 2hidA12 ASP 30 HB3 0.02 0.02 0.15 -0.04 2.70 2.85 2hidA12 ALA 31 H 0.11 -0.06 -0.55 -0.55 8.40 7.36 2hidA12 ALA 31 HA 0.03 -0.02 0.29 -0.75 4.34 3.90 2hidA12 ALA 31 HB3 0.03 -0.07 -0.32 -0.04 1.41 1.02 2hidA12 ASP 32 H 0.02 0.06 -0.11 -0.55 8.40 7.82 2hidA12 ASP 32 HA 0.02 0.24 0.88 -0.75 4.63 5.01 2hidA12 ASP 32 HB2 0.01 0.02 0.34 -0.04 2.71 3.04 2hidA12 ASP 32 HB3 0.01 0.01 0.06 -0.04 2.70 2.74 2hidA12 VAL 33 H 0.01 0.28 0.01 -0.55 8.24 7.99 2hidA12 VAL 33 HA -0.00 0.15 0.69 -0.75 4.13 4.22 2hidA12 VAL 33 HB -0.02 0.02 -0.07 -0.04 2.12 2.02 2hidA12 VAL 33 HG13 -0.01 0.03 -0.17 -0.04 0.97 0.77 2hidA12 VAL 33 HG23 0.01 -0.02 0.04 -0.04 0.95 0.94 2hidA12 ASN 34 H 0.01 0.39 0.30 -0.55 8.53 8.68 2hidA12 ASN 34 HA 0.01 0.04 1.05 -0.75 4.76 5.11 2hidA12 ASN 34 HB2 0.02 0.00 0.07 -0.04 2.88 2.93 2hidA12 ASN 34 HB3 0.02 0.11 0.02 -0.04 2.79 2.89 2hidA12 ASN 34 HD21 0.01 0.02 -0.11 -0.04 7.03 6.92 2hidA12 ASN 34 HD22 0.01 -0.03 -0.11 -0.04 7.74 7.56 2hidA12 LEU 35 H 0.02 0.39 0.07 -0.55 8.37 8.29 2hidA12 LEU 35 HA 0.03 0.34 1.07 -0.75 4.35 5.04 2hidA12 LEU 35 HB2 -0.00 -0.07 -0.13 -0.04 1.64 1.39 2hidA12 LEU 35 HB3 0.02 -0.04 -0.02 -0.04 1.64 1.56 2hidA12 LEU 35 HG 0.03 0.25 0.07 -0.04 1.64 1.94 2hidA12 LEU 35 HD13 -0.05 -0.02 -0.12 -0.04 0.93 0.70 2hidA12 LEU 35 HD23 0.05 -0.01 -0.31 -0.04 0.89 0.58 2hidA12 GLU 36 H 0.07 0.42 0.17 -0.55 8.60 8.71 2hidA12 GLU 36 HA 0.06 0.34 0.96 -0.75 4.29 4.90 2hidA12 GLU 36 HB2 0.04 -0.00 -0.03 -0.04 2.09 2.06 2hidA12 GLU 36 HB3 0.06 -0.06 0.15 -0.04 1.99 2.09 2hidA12 GLU 36 HG2 0.03 0.10 -0.09 -0.04 2.34 2.35 2hidA12 GLU 36 HG3 0.02 0.00 -0.10 -0.04 2.34 2.22 2hidA12 TYR 37 H 0.11 0.63 0.33 -0.55 8.29 8.80 2hidA12 TYR 37 HA 0.02 0.12 0.72 -0.75 4.56 4.66 2hidA12 TYR 37 HB2 0.02 0.00 -0.25 -0.04 3.06 2.79 2hidA12 TYR 37 HB3 0.01 0.02 -0.08 -0.04 2.98 2.89 2hidA12 TYR 37 HD2 0.02 0.12 -0.05 -0.04 7.15 7.19 2hidA12 TYR 37 HE2 0.02 -0.00 -0.10 -0.04 6.85 6.73 2hidA12 ASN 38 H -0.95 0.21 0.16 -0.55 8.53 7.40 2hidA12 ASN 38 HA -0.37 0.05 0.33 -0.75 4.76 4.01 2hidA12 ASN 38 HB2 -0.10 -0.05 -0.49 -0.04 2.88 2.19 2hidA12 ASN 38 HB3 -0.07 0.06 0.20 -0.04 2.79 2.93 2hidA12 ASN 38 HD21 -0.00 0.03 0.02 -0.04 7.03 7.04 2hidA12 ASN 38 HD22 -0.01 0.03 0.02 -0.04 7.74 7.74 2hidA12 GLY 39 H -0.13 -0.01 -0.34 -0.55 8.43 7.41 2hidA12 GLY 39 HA2 -0.04 -0.03 0.20 -0.51 4.01 3.63 2hidA12 GLY 39 HA3 -0.05 0.07 0.37 -0.51 4.01 3.89 2hidA12 LYS 40 H -0.01 0.13 -0.28 -0.55 8.42 7.70 2hidA12 LYS 40 HA 0.00 0.13 0.80 -0.75 4.32 4.50 2hidA12 LYS 40 HB2 0.03 0.16 0.01 -0.04 1.87 2.03 2hidA12 LYS 40 HB3 0.02 -0.07 -0.08 -0.04 1.79 1.63 2hidA12 LYS 40 HG2 -0.00 0.23 -0.19 -0.04 1.46 1.46 2hidA12 LYS 40 HG3 -0.00 0.07 -0.14 -0.04 1.46 1.35 2hidA12 LYS 40 HD2 0.01 0.00 -0.02 -0.04 1.69 1.64 2hidA12 LYS 40 HD3 0.02 -0.04 -0.05 -0.04 1.68 1.57 2hidA12 LYS 40 HE2 0.01 -0.08 0.10 -0.04 2.99 2.97 2hidA12 LYS 40 HE3 0.00 0.01 0.04 -0.04 2.99 3.00 2hidA12 THR 41 H 0.01 0.20 0.07 -0.55 8.28 8.01 2hidA12 THR 41 HA 0.03 0.18 0.92 -0.75 4.39 4.77 2hidA12 THR 41 HB 0.01 0.00 0.18 -0.04 4.32 4.48 2hidA12 THR 41 HG23 0.02 0.01 -0.09 -0.04 1.22 1.12 2hidA12 VAL 42 H 0.04 0.46 0.17 -0.55 8.24 8.35 2hidA12 VAL 42 HA 0.02 0.19 0.82 -0.75 4.13 4.41 2hidA12 VAL 42 HB 0.02 -0.12 0.09 -0.04 2.12 2.07 2hidA12 VAL 42 HG13 0.03 0.02 -0.14 -0.04 0.97 0.83 2hidA12 VAL 42 HG23 0.04 0.00 -0.08 -0.04 0.95 0.87 2hidA12 ASN 43 H 0.01 0.15 0.14 -0.55 8.53 8.29 2hidA12 ASN 43 HA 0.01 0.24 1.04 -0.75 4.76 5.29 2hidA12 ASN 43 HB2 0.01 0.07 0.01 -0.04 2.88 2.93 2hidA12 ASN 43 HB3 0.01 -0.07 0.07 -0.04 2.79 2.75 2hidA12 ASN 43 HD21 0.01 0.00 -0.07 -0.04 7.03 6.93 2hidA12 ASN 43 HD22 0.01 0.09 0.01 -0.04 7.74 7.81 2hidA12 LEU 44 H -0.00 0.46 0.17 -0.55 8.37 8.46 2hidA12 LEU 44 HA -0.02 0.11 0.38 -0.75 4.35 4.07 2hidA12 LEU 44 HB2 -0.02 -0.02 -0.14 -0.04 1.64 1.42 2hidA12 LEU 44 HB3 -0.01 0.04 -0.08 -0.04 1.64 1.55 2hidA12 LEU 44 HG -0.04 0.01 0.02 -0.04 1.64 1.59 2hidA12 LEU 44 HD13 -0.07 -0.00 -0.14 -0.04 0.93 0.67 2hidA12 LEU 44 HD23 -0.03 -0.02 -0.40 -0.04 0.89 0.40 2hidA12 LYS 45 H -0.00 0.06 -0.31 -0.55 8.42 7.62 2hidA12 LYS 45 HA -0.01 0.15 0.51 -0.75 4.32 4.22 2hidA12 LYS 45 HB2 0.00 -0.04 0.03 -0.04 1.87 1.82 2hidA12 LYS 45 HB3 0.00 0.01 0.12 -0.04 1.79 1.89 2hidA12 LYS 45 HG2 0.01 0.08 -0.03 -0.04 1.46 1.48 2hidA12 LYS 45 HG3 0.01 -0.08 -0.05 -0.04 1.46 1.30 2hidA12 LYS 45 HD2 0.02 0.08 -0.03 -0.04 1.69 1.73 2hidA12 LYS 45 HD3 0.01 -0.04 0.01 -0.04 1.68 1.63 2hidA12 LYS 45 HE2 0.01 -0.06 0.02 -0.04 2.99 2.92 2hidA12 LYS 45 HE3 0.01 0.06 -0.01 -0.04 2.99 3.01 2hidA12 SER 46 H -0.00 0.35 -0.67 -0.55 8.46 7.60 2hidA12 SER 46 HA -0.00 0.14 0.86 -0.75 4.49 4.73 2hidA12 SER 46 HB2 0.00 0.02 0.05 -0.04 3.95 3.98 2hidA12 SER 46 HB3 0.00 -0.02 0.07 -0.04 3.93 3.94 2hidA12 ILE 47 H -0.00 0.17 0.18 -0.55 8.25 8.05 2hidA12 ILE 47 HA -0.01 0.23 0.70 -0.75 4.18 4.35 2hidA12 ILE 47 HB -0.00 -0.02 0.09 -0.04 1.89 1.92 2hidA12 ILE 47 HG12 -0.01 0.05 -0.12 -0.04 1.49 1.36 2hidA12 ILE 47 HG13 -0.01 -0.00 -0.28 -0.04 1.21 0.88 2hidA12 ILE 47 HG23 -0.01 0.01 -0.02 -0.04 0.93 0.86 2hidA12 ILE 47 HD13 -0.01 0.01 0.00 -0.04 0.88 0.85 2hidA12 MET 48 H 0.00 0.07 0.13 -0.55 8.47 8.12 2hidA12 MET 48 HA 0.01 0.19 0.63 -0.75 4.52 4.59 2hidA12 MET 48 HB2 0.00 0.03 0.09 -0.04 2.15 2.23 2hidA12 MET 48 HB3 0.00 0.01 0.05 -0.04 2.03 2.05 2hidA12 MET 48 HG2 0.01 0.01 0.11 -0.04 2.63 2.72 2hidA12 MET 48 HG3 0.01 0.04 0.02 -0.04 2.56 2.59 2hidA12 MET 48 HE3 0.01 0.02 -0.02 -0.04 2.10 2.06 2hidA12 GLY 49 H 0.00 -0.02 -0.24 -0.55 8.43 7.63 2hidA12 GLY 49 HA2 0.01 0.18 0.49 -0.51 4.01 4.18 2hidA12 GLY 49 HA3 0.01 0.04 0.25 -0.51 4.01 3.79 2hidA12 VAL 50 H 0.01 0.09 -0.57 -0.55 8.24 7.22 2hidA12 VAL 50 HA 0.02 0.13 0.56 -0.75 4.13 4.09 2hidA12 VAL 50 HB -0.00 0.06 -0.02 -0.04 2.12 2.11 2hidA12 VAL 50 HG13 -0.01 -0.00 -0.08 -0.04 0.97 0.83 2hidA12 VAL 50 HG23 -0.01 -0.03 -0.01 -0.04 0.95 0.87 2hidA12 VAL 51 H 0.01 0.17 -0.29 -0.55 8.24 7.58 2hidA12 VAL 51 HA 0.02 0.05 0.37 -0.75 4.13 3.82 2hidA12 VAL 51 HB 0.02 -0.00 0.12 -0.04 2.12 2.22 2hidA12 VAL 51 HG13 0.01 -0.03 0.02 -0.04 0.97 0.93 2hidA12 VAL 51 HG23 0.02 0.00 0.00 -0.04 0.95 0.93 2hidA12 SER 52 H 0.02 0.08 -0.72 -0.55 8.46 7.29 2hidA12 SER 52 HA 0.02 0.06 0.35 -0.75 4.49 4.16 2hidA12 SER 52 HB2 0.02 0.01 -0.04 -0.04 3.95 3.89 2hidA12 SER 52 HB3 0.02 -0.03 0.04 -0.04 3.93 3.91 2hidA12 LEU 53 H 0.04 0.15 -0.34 -0.55 8.37 7.66 2hidA12 LEU 53 HA 0.06 0.05 0.36 -0.75 4.35 4.06 2hidA12 LEU 53 HB2 0.06 0.13 0.16 -0.04 1.64 1.95 2hidA12 LEU 53 HB3 0.14 -0.05 -0.13 -0.04 1.64 1.56 2hidA12 LEU 53 HG 0.06 -0.01 -0.00 -0.04 1.64 1.64 2hidA12 LEU 53 HD13 0.12 -0.03 -0.05 -0.04 0.93 0.93 2hidA12 LEU 53 HD23 0.09 0.02 -0.06 -0.04 0.89 0.90 2hidA12 GLY 54 H 0.04 0.20 -0.10 -0.55 8.43 8.02 2hidA12 GLY 54 HA2 0.03 0.01 0.29 -0.51 4.01 3.83 2hidA12 GLY 54 HA3 0.04 0.13 0.51 -0.51 4.01 4.18 2hidA12 ILE 55 H 0.02 0.04 0.07 -0.55 8.25 7.83 2hidA12 ILE 55 HA 0.09 0.09 0.48 -0.75 4.18 4.09 2hidA12 ILE 55 HB -0.11 -0.06 0.08 -0.04 1.89 1.76 2hidA12 ILE 55 HG12 -0.07 0.03 -0.12 -0.04 1.49 1.29 2hidA12 ILE 55 HG13 -0.00 -0.05 -0.02 -0.04 1.21 1.10 2hidA12 ILE 55 HG23 -0.46 -0.00 -0.05 -0.04 0.93 0.38 2hidA12 ILE 55 HD13 -0.27 -0.01 -0.08 -0.04 0.88 0.49 2hidA12 ALA 56 H 0.04 0.13 0.13 -0.55 8.40 8.15 2hidA12 ALA 56 HA 0.01 0.38 0.91 -0.75 4.34 4.88 2hidA12 ALA 56 HB3 0.03 0.03 0.02 -0.04 1.41 1.45 2hidA12 LYS 57 H 0.01 0.05 -0.11 -0.55 8.42 7.82 2hidA12 LYS 57 HA 0.01 0.11 0.23 -0.75 4.32 3.92 2hidA12 LYS 57 HB2 0.01 0.09 -0.10 -0.04 1.87 1.83 2hidA12 LYS 57 HB3 0.01 -0.11 0.01 -0.04 1.79 1.65 2hidA12 LYS 57 HG2 0.01 -0.07 0.04 -0.04 1.46 1.40 2hidA12 LYS 57 HG3 0.02 0.05 -0.13 -0.04 1.46 1.36 2hidA12 LYS 57 HD2 0.01 0.08 -0.07 -0.04 1.69 1.67 2hidA12 LYS 57 HD3 0.01 -0.09 0.01 -0.04 1.68 1.57 2hidA12 LYS 57 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 2hidA12 LYS 57 HE3 0.01 0.00 -0.04 -0.04 2.99 2.92 2hidA12 GLY 58 H 0.02 0.28 0.15 -0.55 8.43 8.33 2hidA12 GLY 58 HA2 0.03 0.01 0.38 -0.51 4.01 3.91 2hidA12 GLY 58 HA3 0.03 0.00 0.44 -0.51 4.01 3.98 2hidA12 ALA 59 H 0.02 0.27 0.08 -0.55 8.40 8.23 2hidA12 ALA 59 HA 0.19 0.15 0.92 -0.75 4.34 4.84 2hidA12 ALA 59 HB3 -0.13 0.02 -0.03 -0.04 1.41 1.23 2hidA12 GLU 60 H 0.24 0.19 0.12 -0.55 8.60 8.61 2hidA12 GLU 60 HA 0.09 0.08 0.86 -0.75 4.29 4.57 2hidA12 GLU 60 HB2 0.12 -0.01 0.20 -0.04 2.09 2.36 2hidA12 GLU 60 HB3 0.08 0.04 0.03 -0.04 1.99 2.09 2hidA12 GLU 60 HG2 0.05 -0.04 -0.03 -0.04 2.34 2.29 2hidA12 GLU 60 HG3 0.07 -0.01 -0.07 -0.04 2.34 2.29 2hidA12 ILE 61 H 0.09 0.44 0.40 -0.55 8.25 8.63 2hidA12 ILE 61 HA 0.30 0.24 0.99 -0.75 4.18 4.96 2hidA12 ILE 61 HB 0.04 0.01 0.04 -0.04 1.89 1.94 2hidA12 ILE 61 HG12 -0.02 0.05 0.07 -0.04 1.49 1.54 2hidA12 ILE 61 HG13 0.13 -0.06 0.02 -0.04 1.21 1.27 2hidA12 ILE 61 HG23 -0.39 -0.02 -0.23 -0.04 0.93 0.24 2hidA12 ILE 61 HD13 -0.05 -0.01 -0.14 -0.04 0.88 0.63 2hidA12 THR 62 H 0.13 0.40 0.34 -0.55 8.28 8.60 2hidA12 THR 62 HA 0.13 0.16 1.09 -0.75 4.39 5.01 2hidA12 THR 62 HB 0.07 -0.08 0.11 -0.04 4.32 4.38 2hidA12 THR 62 HG23 0.04 0.04 0.15 -0.04 1.22 1.41 2hidA12 ILE 63 H 0.11 0.52 0.34 -0.55 8.25 8.67 2hidA12 ILE 63 HA 0.05 0.33 1.01 -0.75 4.18 4.82 2hidA12 ILE 63 HB 0.20 -0.05 -0.03 -0.04 1.89 1.96 2hidA12 ILE 63 HG12 0.01 0.08 -0.17 -0.04 1.49 1.37 2hidA12 ILE 63 HG13 0.19 -0.13 -0.75 -0.04 1.21 0.47 2hidA12 ILE 63 HG23 0.01 0.00 -0.11 -0.04 0.93 0.79 2hidA12 ILE 63 HD13 -0.20 -0.00 -0.22 -0.04 0.88 0.42 2hidA12 SER 64 H 0.03 0.40 0.26 -0.55 8.46 8.59 2hidA12 SER 64 HA 0.02 0.15 0.97 -0.75 4.49 4.88 2hidA12 SER 64 HB2 0.01 0.05 0.01 -0.04 3.95 3.98 2hidA12 SER 64 HB3 0.02 0.03 -0.02 -0.04 3.93 3.91 2hidA12 ALA 65 H 0.00 0.32 0.15 -0.55 8.40 8.33 2hidA12 ALA 65 HA -0.00 0.39 0.86 -0.75 4.34 4.83 2hidA12 ALA 65 HB3 -0.03 -0.03 -0.03 -0.04 1.41 1.27 2hidA12 SER 66 H 0.01 0.35 0.19 -0.55 8.46 8.46 2hidA12 SER 66 HA 0.01 0.16 0.91 -0.75 4.49 4.81 2hidA12 SER 66 HB2 0.01 -0.00 0.18 -0.04 3.95 4.10 2hidA12 SER 66 HB3 0.01 0.03 0.07 -0.04 3.93 3.99 2hidA12 GLY 67 H 0.01 0.26 0.06 -0.55 8.43 8.22 2hidA12 GLY 67 HA2 0.01 0.19 0.34 -0.51 4.01 4.05 2hidA12 GLY 67 HA3 0.02 -0.07 0.43 -0.51 4.01 3.89 2hidA12 ALA 68 H 0.03 0.14 0.05 -0.55 8.40 8.07 2hidA12 ALA 68 HA 0.02 0.25 0.77 -0.75 4.34 4.63 2hidA12 ALA 68 HB3 0.03 0.03 0.09 -0.04 1.41 1.52 2hidA12 ASP 69 H 0.06 0.08 0.03 -0.55 8.40 8.02 2hidA12 ASP 69 HA 0.06 0.24 0.75 -0.75 4.63 4.93 2hidA12 ASP 69 HB2 0.26 0.01 0.20 -0.04 2.71 3.15 2hidA12 ASP 69 HB3 0.11 0.13 0.09 -0.04 2.70 2.99 2hidA12 GLU 70 H 0.02 0.36 -0.84 -0.55 8.60 7.60 2hidA12 GLU 70 HA -0.03 0.03 0.22 -0.75 4.29 3.76 2hidA12 GLU 70 HB2 -0.01 0.29 -0.20 -0.04 2.09 2.14 2hidA12 GLU 70 HB3 0.00 -0.24 -0.27 -0.04 1.99 1.44 2hidA12 GLU 70 HG2 0.01 0.10 -0.02 -0.04 2.34 2.39 2hidA12 GLU 70 HG3 0.00 -0.15 -0.04 -0.04 2.34 2.11 2hidA12 ASN 71 H -0.00 0.15 -0.30 -0.55 8.53 7.84 2hidA12 ASN 71 HA -0.02 0.12 0.44 -0.75 4.76 4.55 2hidA12 ASN 71 HB2 0.01 -0.01 0.10 -0.04 2.88 2.93 2hidA12 ASN 71 HB3 -0.00 0.07 -0.05 -0.04 2.79 2.76 2hidA12 ASN 71 HD21 -0.00 0.00 0.03 -0.04 7.03 7.02 2hidA12 ASN 71 HD22 -0.00 0.05 0.03 -0.04 7.74 7.77 2hidA12 ASP 72 H -0.01 0.10 -0.20 -0.55 8.40 7.74 2hidA12 ASP 72 HA -0.04 0.10 0.45 -0.75 4.63 4.39 2hidA12 ASP 72 HB2 0.21 0.06 0.03 -0.04 2.71 2.98 2hidA12 ASP 72 HB3 0.24 0.07 0.06 -0.04 2.70 3.02 2hidA12 ALA 73 H -0.26 0.21 -0.51 -0.55 8.40 7.29 2hidA12 ALA 73 HA -1.20 0.16 0.45 -0.75 4.34 3.00 2hidA12 ALA 73 HB3 -0.27 -0.00 -0.05 -0.04 1.41 1.05 2hidA12 LEU 74 H -0.14 0.42 -0.18 -0.55 8.37 7.93 2hidA12 LEU 74 HA -0.04 0.08 0.42 -0.75 4.35 4.05 2hidA12 LEU 74 HB2 0.02 0.00 -0.11 -0.04 1.64 1.51 2hidA12 LEU 74 HB3 -0.02 -0.01 -0.02 -0.04 1.64 1.55 2hidA12 LEU 74 HG -0.05 0.07 0.20 -0.04 1.64 1.82 2hidA12 LEU 74 HD13 0.00 0.00 -0.18 -0.04 0.93 0.71 2hidA12 LEU 74 HD23 -0.02 -0.00 -0.04 -0.04 0.89 0.79 2hidA12 ASN 75 H -0.07 0.38 -0.15 -0.55 8.53 8.14 2hidA12 ASN 75 HA 0.03 0.10 0.54 -0.75 4.76 4.67 2hidA12 ASN 75 HB2 0.00 -0.00 0.03 -0.04 2.88 2.87 2hidA12 ASN 75 HB3 -0.00 0.02 0.08 -0.04 2.79 2.84 2hidA12 ASN 75 HD21 -0.01 -0.05 -0.02 -0.04 7.03 6.91 2hidA12 ASN 75 HD22 -0.01 -0.15 -0.21 -0.04 7.74 7.33 2hidA12 ALA 76 H -0.13 0.22 -0.50 -0.55 8.40 7.45 2hidA12 ALA 76 HA 0.00 0.05 0.44 -0.75 4.34 4.09 2hidA12 ALA 76 HB3 -0.08 0.02 0.08 -0.04 1.41 1.39 2hidA12 LEU 77 H -0.09 0.27 -0.49 -0.55 8.37 7.51 2hidA12 LEU 77 HA -0.08 0.09 0.48 -0.75 4.35 4.08 2hidA12 LEU 77 HB2 -0.09 0.10 0.03 -0.04 1.64 1.64 2hidA12 LEU 77 HB3 -0.19 -0.05 -0.05 -0.04 1.64 1.31 2hidA12 LEU 77 HG -0.12 0.12 -0.04 -0.04 1.64 1.57 2hidA12 LEU 77 HD13 -0.08 -0.04 -0.09 -0.04 0.93 0.68 2hidA12 LEU 77 HD23 -0.06 -0.02 -0.05 -0.04 0.89 0.73 2hidA12 GLU 78 H 0.02 0.24 -0.39 -0.55 8.60 7.93 2hidA12 GLU 78 HA 0.17 0.06 0.41 -0.75 4.29 4.17 2hidA12 GLU 78 HB2 0.33 0.08 0.11 -0.04 2.09 2.57 2hidA12 GLU 78 HB3 0.11 0.08 0.16 -0.04 1.99 2.30 2hidA12 GLU 78 HG2 0.38 -0.03 0.04 -0.04 2.34 2.68 2hidA12 GLU 78 HG3 0.13 0.01 0.02 -0.04 2.34 2.46 2hidA12 GLU 79 H 0.03 0.44 -0.18 -0.55 8.60 8.35 2hidA12 GLU 79 HA 0.04 0.05 0.44 -0.75 4.29 4.06 2hidA12 GLU 79 HB2 0.02 -0.01 0.03 -0.04 2.09 2.09 2hidA12 GLU 79 HB3 0.03 0.00 0.09 -0.04 1.99 2.07 2hidA12 GLU 79 HG2 0.02 0.22 0.19 -0.04 2.34 2.73 2hidA12 GLU 79 HG3 0.01 0.09 0.01 -0.04 2.34 2.41 2hidA12 THR 80 H -0.02 0.24 -0.55 -0.55 8.28 7.41 2hidA12 THR 80 HA -0.01 0.07 0.49 -0.75 4.39 4.18 2hidA12 THR 80 HB -0.06 0.05 0.06 -0.04 4.32 4.33 2hidA12 THR 80 HG23 -0.03 -0.01 -0.01 -0.04 1.22 1.12 2hidA12 MET 81 H -0.07 0.38 -0.35 -0.55 8.47 7.88 2hidA12 MET 81 HA -0.10 0.03 0.48 -0.75 4.52 4.17 2hidA12 MET 81 HB2 -0.13 0.20 0.21 -0.04 2.15 2.39 2hidA12 MET 81 HB3 -0.07 -0.04 -0.02 -0.04 2.03 1.86 2hidA12 MET 81 HG2 -0.24 -0.06 -0.01 -0.04 2.63 2.27 2hidA12 MET 81 HG3 -0.46 0.20 -0.01 -0.04 2.56 2.26 2hidA12 MET 81 HE3 -0.09 -0.03 -0.17 -0.04 2.10 1.77 2hidA12 LYS 82 H 0.03 0.43 -0.05 -0.55 8.42 8.27 2hidA12 LYS 82 HA 0.03 0.00 0.58 -0.75 4.32 4.18 2hidA12 LYS 82 HB2 0.04 0.08 0.12 -0.04 1.87 2.07 2hidA12 LYS 82 HB3 0.03 -0.00 0.06 -0.04 1.79 1.83 2hidA12 LYS 82 HG2 0.07 0.13 0.13 -0.04 1.46 1.76 2hidA12 LYS 82 HG3 0.10 0.05 0.12 -0.04 1.46 1.69 2hidA12 LYS 82 HD2 0.03 -0.01 0.04 -0.04 1.69 1.71 2hidA12 LYS 82 HD3 0.05 -0.06 0.06 -0.04 1.68 1.69 2hidA12 LYS 82 HE2 0.03 -0.03 0.02 -0.04 2.99 2.97 2hidA12 LYS 82 HE3 0.04 0.03 0.02 -0.04 2.99 3.05 2hidA12 SER 83 H 0.00 0.20 -0.55 -0.55 8.46 7.56 2hidA12 SER 83 HA 0.01 0.02 0.37 -0.75 4.49 4.13 2hidA12 SER 83 HB2 -0.00 -0.06 0.07 -0.04 3.95 3.91 2hidA12 SER 83 HB3 0.00 0.23 0.20 -0.04 3.93 4.33 2hidA12 GLU 84 H -0.01 0.17 -0.40 -0.55 8.60 7.81 2hidA12 GLU 84 HA -0.00 0.17 0.80 -0.75 4.29 4.49 2hidA12 GLU 84 HB2 -0.03 0.02 0.04 -0.04 2.09 2.08 2hidA12 GLU 84 HB3 -0.02 -0.03 -0.04 -0.04 1.99 1.87 2hidA12 GLU 84 HG2 -0.01 0.06 -0.11 -0.04 2.34 2.24 2hidA12 GLU 84 HG3 -0.02 0.04 -0.08 -0.04 2.34 2.24 2hidA12 GLY 85 H -0.00 0.18 -0.02 -0.55 8.43 8.03 2hidA12 GLY 85 HA2 0.01 -0.01 0.34 -0.51 4.01 3.85 2hidA12 GLY 85 HA3 0.01 0.16 0.75 -0.51 4.01 4.42 2hidA12 LEU 86 H -0.00 0.34 0.25 -0.55 8.37 8.41 2hidA12 LEU 86 HA -0.00 0.20 0.91 -0.75 4.35 4.71 2hidA12 LEU 86 HB2 -0.06 -0.00 0.13 -0.04 1.64 1.67 2hidA12 LEU 86 HB3 -0.05 -0.02 0.03 -0.04 1.64 1.56 2hidA12 LEU 86 HG -0.03 -0.04 -0.34 -0.04 1.64 1.19 2hidA12 LEU 86 HD13 -0.08 -0.01 0.01 -0.04 0.93 0.81 2hidA12 LEU 86 HD23 -0.04 0.01 -0.02 -0.04 0.89 0.80 2hidA12 GLY 87 H 0.02 0.19 0.14 -0.55 8.43 8.23 2hidA12 GLY 87 HA2 0.05 0.14 0.53 -0.51 4.01 4.22 2hidA12 GLY 87 HA3 0.08 0.00 0.10 -0.51 4.01 3.68 2hidA12 GLU 88 H 0.12 0.20 0.11 -0.55 8.60 8.48 2hidA12 GLU 88 HA 0.17 0.21 0.56 -0.75 4.29 4.48 2hidA12 GLU 88 HB2 0.03 0.04 0.08 -0.04 2.09 2.19 2hidA12 GLU 88 HB3 0.05 0.09 -0.16 -0.04 1.99 1.93 2hidA12 GLU 88 HG2 0.04 0.02 0.07 -0.04 2.34 2.43 2hidA12 GLU 88 HG3 0.01 -0.00 0.07 -0.04 2.34 2.38