============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 24 0.840 -11.858 -7.952 16.476 -99.200 -91.000 PHE 26 1.000 -10.318 -16.593 10.917 -99.200 -91.000 PHE 36 1.000 -8.326 -12.785 8.464 -99.200 -91.000 HIS 38 0.900 -4.991 -5.030 14.521 -99.200 -91.000 TRP 52 1.040 -18.854 -19.738 6.820 -99.200 -91.000 TRP6 52 1.020 -16.941 -20.475 7.965 -99.200 -91.000 TRP 53 1.040 -18.527 -10.832 3.675 -99.200 -91.000 TRP6 53 1.020 -17.879 -8.621 4.127 -99.200 -91.000 HIS 58 0.900 0.182 -11.561 3.738 -99.200 -91.000 PHE 64 1.000 -12.720 -12.381 5.666 -99.200 -91.000 PHE 68 1.000 -11.955 -12.575 13.623 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x2qA12 GLY 1 HA2 0.01 -0.16 0.23 -0.51 4.01 3.58 1x2qA12 GLY 1 HA3 0.01 -0.07 0.16 -0.51 4.01 3.61 1x2qA12 SER 2 H 0.02 -0.01 0.05 -0.55 8.46 7.97 1x2qA12 SER 2 HA 0.02 -0.09 0.38 -0.75 4.49 4.05 1x2qA12 SER 2 HB2 0.02 0.22 -0.36 -0.04 3.95 3.78 1x2qA12 SER 2 HB3 0.02 -0.05 -0.05 -0.04 3.93 3.81 1x2qA12 SER 3 H 0.03 -0.06 0.13 -0.55 8.46 8.01 1x2qA12 SER 3 HA 0.11 0.28 0.84 -0.75 4.49 4.97 1x2qA12 SER 3 HB2 0.03 -0.10 0.09 -0.04 3.95 3.93 1x2qA12 SER 3 HB3 0.00 0.01 0.03 -0.04 3.93 3.93 1x2qA12 GLY 4 H 0.01 -0.09 0.07 -0.55 8.43 7.88 1x2qA12 GLY 4 HA2 0.00 -0.12 0.37 -0.51 4.01 3.75 1x2qA12 GLY 4 HA3 0.01 0.24 0.54 -0.51 4.01 4.29 1x2qA12 SER 5 H -0.01 -0.07 0.11 -0.55 8.46 7.95 1x2qA12 SER 5 HA -0.04 0.33 0.94 -0.75 4.49 4.97 1x2qA12 SER 5 HB2 -0.03 0.05 -0.13 -0.04 3.95 3.80 1x2qA12 SER 5 HB3 -0.03 0.04 -0.10 -0.04 3.93 3.80 1x2qA12 SER 6 H -0.01 -0.05 0.10 -0.55 8.46 7.95 1x2qA12 SER 6 HA -0.01 -0.07 0.40 -0.75 4.49 4.06 1x2qA12 SER 6 HB2 -0.00 -0.06 -0.33 -0.04 3.95 3.52 1x2qA12 SER 6 HB3 -0.01 0.19 0.29 -0.04 3.93 4.36 1x2qA12 GLY 7 H -0.01 0.02 0.07 -0.55 8.43 7.95 1x2qA12 GLY 7 HA2 -0.02 -0.04 0.34 -0.51 4.01 3.78 1x2qA12 GLY 7 HA3 -0.02 0.07 0.32 -0.51 4.01 3.87 1x2qA12 SER 8 H -0.03 0.13 -0.06 -0.55 8.46 7.96 1x2qA12 SER 8 HA -0.05 0.17 0.74 -0.75 4.49 4.59 1x2qA12 SER 8 HB2 -0.06 0.23 -0.32 -0.04 3.95 3.76 1x2qA12 SER 8 HB3 -0.04 -0.10 -0.04 -0.04 3.93 3.72 1x2qA12 GLU 9 H -0.03 0.21 -0.08 -0.55 8.60 8.15 1x2qA12 GLU 9 HA -0.02 0.14 0.62 -0.75 4.29 4.28 1x2qA12 GLU 9 HB2 -0.02 -0.09 -0.28 -0.04 2.09 1.67 1x2qA12 GLU 9 HB3 -0.01 0.01 0.12 -0.04 1.99 2.06 1x2qA12 GLU 9 HG2 -0.01 0.00 -0.04 -0.04 2.34 2.26 1x2qA12 GLU 9 HG3 -0.01 0.07 0.13 -0.04 2.34 2.49 1x2qA12 ILE 10 H -0.02 0.19 0.08 -0.55 8.25 7.95 1x2qA12 ILE 10 HA -0.01 0.19 0.93 -0.75 4.18 4.53 1x2qA12 ILE 10 HB -0.02 0.01 0.08 -0.04 1.89 1.92 1x2qA12 ILE 10 HG12 -0.01 0.05 -0.02 -0.04 1.49 1.46 1x2qA12 ILE 10 HG13 -0.03 -0.13 -0.29 -0.04 1.21 0.72 1x2qA12 ILE 10 HG23 -0.01 0.00 -0.07 -0.04 0.93 0.81 1x2qA12 ILE 10 HD13 -0.04 0.01 0.01 -0.04 0.88 0.82 1x2qA12 GLN 11 H -0.01 0.18 -0.00 -0.55 8.47 8.09 1x2qA12 GLN 11 HA -0.01 0.11 0.58 -0.75 4.36 4.28 1x2qA12 GLN 11 HB2 -0.01 -0.02 -0.33 -0.04 2.15 1.75 1x2qA12 GLN 11 HB3 -0.01 -0.00 0.14 -0.04 2.02 2.11 1x2qA12 GLN 11 HG2 -0.01 -0.02 -0.01 -0.04 2.40 2.32 1x2qA12 GLN 11 HG3 -0.01 0.06 0.13 -0.04 2.39 2.54 1x2qA12 GLN 11 HE21 -0.01 0.19 -0.07 -0.04 6.97 7.04 1x2qA12 GLN 11 HE22 -0.01 -0.04 -0.05 -0.04 7.69 7.55 1x2qA12 LEU 12 H -0.01 0.28 0.05 -0.55 8.37 8.15 1x2qA12 LEU 12 HA -0.00 0.08 0.44 -0.75 4.35 4.11 1x2qA12 LEU 12 HB2 -0.00 0.01 -0.44 -0.04 1.64 1.17 1x2qA12 LEU 12 HB3 -0.00 -0.03 -0.08 -0.04 1.64 1.49 1x2qA12 LEU 12 HG -0.00 0.02 0.17 -0.04 1.64 1.78 1x2qA12 LEU 12 HD13 -0.00 0.03 0.04 -0.04 0.93 0.96 1x2qA12 LEU 12 HD23 -0.00 -0.02 -0.06 -0.04 0.89 0.77 1x2qA12 ASN 13 H -0.00 0.29 0.13 -0.55 8.53 8.40 1x2qA12 ASN 13 HA -0.01 0.01 0.38 -0.75 4.76 4.40 1x2qA12 ASN 13 HB2 -0.01 0.04 0.03 -0.04 2.88 2.91 1x2qA12 ASN 13 HB3 -0.01 0.20 0.02 -0.04 2.79 2.96 1x2qA12 ASN 13 HD21 -0.01 0.02 -0.10 -0.04 7.03 6.90 1x2qA12 ASN 13 HD22 -0.01 0.01 -0.10 -0.04 7.74 7.60 1x2qA12 ASN 14 H -0.01 0.13 0.11 -0.55 8.53 8.21 1x2qA12 ASN 14 HA -0.01 0.16 0.61 -0.75 4.76 4.77 1x2qA12 ASN 14 HB2 -0.00 -0.05 -0.26 -0.04 2.88 2.53 1x2qA12 ASN 14 HB3 -0.01 -0.03 0.01 -0.04 2.79 2.72 1x2qA12 ASN 14 HD21 -0.00 -0.03 -0.03 -0.04 7.03 6.92 1x2qA12 ASN 14 HD22 -0.00 -0.00 0.01 -0.04 7.74 7.70 1x2qA12 LYS 15 H -0.01 0.02 0.13 -0.55 8.42 8.01 1x2qA12 LYS 15 HA -0.01 0.14 0.50 -0.75 4.32 4.19 1x2qA12 LYS 15 HB2 -0.01 -0.05 0.07 -0.04 1.87 1.84 1x2qA12 LYS 15 HB3 -0.01 0.10 0.02 -0.04 1.79 1.86 1x2qA12 LYS 15 HG2 -0.01 0.04 0.05 -0.04 1.46 1.50 1x2qA12 LYS 15 HG3 -0.01 -0.04 -0.00 -0.04 1.46 1.37 1x2qA12 LYS 15 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.62 1x2qA12 LYS 15 HD3 -0.01 0.04 0.00 -0.04 1.68 1.67 1x2qA12 LYS 15 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.96 1x2qA12 LYS 15 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1x2qA12 VAL 16 H -0.01 0.15 0.17 -0.55 8.24 8.00 1x2qA12 VAL 16 HA -0.01 0.18 0.91 -0.75 4.13 4.45 1x2qA12 VAL 16 HB -0.01 0.03 0.03 -0.04 2.12 2.12 1x2qA12 VAL 16 HG13 -0.01 0.03 -0.06 -0.04 0.97 0.89 1x2qA12 VAL 16 HG23 -0.01 -0.01 0.07 -0.04 0.95 0.96 1x2qA12 ALA 17 H -0.02 0.31 0.20 -0.55 8.40 8.34 1x2qA12 ALA 17 HA -0.04 0.16 0.62 -0.75 4.34 4.33 1x2qA12 ALA 17 HB3 -0.03 0.03 -0.16 -0.04 1.41 1.21 1x2qA12 ARG 18 H -0.07 0.36 0.13 -0.55 8.46 8.32 1x2qA12 ARG 18 HA -0.04 0.10 0.75 -0.75 4.34 4.40 1x2qA12 ARG 18 HB2 -0.10 -0.02 0.08 -0.04 1.90 1.81 1x2qA12 ARG 18 HB3 -0.17 0.15 0.23 -0.04 1.80 1.96 1x2qA12 ARG 18 HG2 -0.16 -0.05 -0.14 -0.04 1.67 1.28 1x2qA12 ARG 18 HG3 -0.04 0.10 -0.03 -0.04 1.67 1.66 1x2qA12 ARG 18 HD2 -0.04 -0.00 -0.01 -0.04 3.22 3.12 1x2qA12 ARG 18 HD3 -0.18 -0.03 -0.04 -0.04 3.22 2.93 1x2qA12 LYS 19 H -0.02 0.19 0.23 -0.55 8.42 8.27 1x2qA12 LYS 19 HA -0.03 0.18 0.80 -0.75 4.32 4.52 1x2qA12 LYS 19 HB2 -0.01 -0.03 0.07 -0.04 1.87 1.86 1x2qA12 LYS 19 HB3 -0.02 -0.01 0.03 -0.04 1.79 1.76 1x2qA12 LYS 19 HG2 -0.02 0.00 -0.09 -0.04 1.46 1.31 1x2qA12 LYS 19 HG3 -0.02 -0.08 -0.30 -0.04 1.46 1.02 1x2qA12 LYS 19 HD2 -0.01 0.09 0.09 -0.04 1.69 1.82 1x2qA12 LYS 19 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 1x2qA12 LYS 19 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 1x2qA12 LYS 19 HE3 -0.02 -0.05 -0.06 -0.04 2.99 2.81 1x2qA12 VAL 20 H -0.02 0.39 0.37 -0.55 8.24 8.43 1x2qA12 VAL 20 HA 0.05 0.21 0.76 -0.75 4.13 4.39 1x2qA12 VAL 20 HB 0.16 -0.08 -0.03 -0.04 2.12 2.13 1x2qA12 VAL 20 HG13 0.16 -0.01 -0.42 -0.04 0.97 0.66 1x2qA12 VAL 20 HG23 0.10 -0.00 -0.10 -0.04 0.95 0.91 1x2qA12 ARG 21 H 0.02 0.36 0.23 -0.55 8.46 8.52 1x2qA12 ARG 21 HA -0.04 0.23 1.03 -0.75 4.34 4.80 1x2qA12 ARG 21 HB2 -0.01 -0.10 0.11 -0.04 1.90 1.86 1x2qA12 ARG 21 HB3 0.00 -0.00 0.16 -0.04 1.80 1.92 1x2qA12 ARG 21 HG2 -0.00 -0.05 -0.03 -0.04 1.67 1.55 1x2qA12 ARG 21 HG3 -0.03 0.22 0.05 -0.04 1.67 1.86 1x2qA12 ARG 21 HD2 -0.05 0.17 0.10 -0.04 3.22 3.41 1x2qA12 ARG 21 HD3 -0.02 -0.08 0.13 -0.04 3.22 3.21 1x2qA12 ALA 22 H -0.07 0.85 0.14 -0.55 8.40 8.77 1x2qA12 ALA 22 HA 0.00 -0.06 0.36 -0.75 4.34 3.89 1x2qA12 ALA 22 HB3 -0.02 0.05 -0.01 -0.04 1.41 1.39 1x2qA12 LEU 23 H 0.05 0.98 0.54 -0.55 8.37 9.39 1x2qA12 LEU 23 HA -0.09 0.08 0.70 -0.75 4.35 4.29 1x2qA12 LEU 23 HB2 -0.61 0.09 0.10 -0.04 1.64 1.18 1x2qA12 LEU 23 HB3 -0.81 -0.08 0.02 -0.04 1.64 0.73 1x2qA12 LEU 23 HG -0.06 0.01 -0.26 -0.04 1.64 1.29 1x2qA12 LEU 23 HD13 -0.08 0.01 -0.21 -0.04 0.93 0.60 1x2qA12 LEU 23 HD23 -0.09 -0.01 -0.09 -0.04 0.89 0.66 1x2qA12 TYR 24 H 0.17 0.19 0.14 -0.55 8.29 8.24 1x2qA12 TYR 24 HA 0.03 0.23 0.90 -0.75 4.56 4.97 1x2qA12 TYR 24 HB2 -0.32 -0.02 -0.08 -0.04 3.06 2.60 1x2qA12 TYR 24 HB3 -0.05 0.00 0.09 -0.04 2.98 2.97 1x2qA12 TYR 24 HD2 -0.43 -0.02 0.05 -0.04 7.15 6.71 1x2qA12 TYR 24 HE2 -0.17 0.09 0.01 -0.04 6.85 6.73 1x2qA12 ASP 25 H 0.34 0.19 0.14 -0.55 8.40 8.51 1x2qA12 ASP 25 HA 0.39 -0.02 0.70 -0.75 4.63 4.95 1x2qA12 ASP 25 HB2 0.17 0.11 0.12 -0.04 2.71 3.07 1x2qA12 ASP 25 HB3 0.22 -0.05 0.17 -0.04 2.70 3.00 1x2qA12 PHE 26 H 0.31 0.34 0.22 -0.55 8.34 8.66 1x2qA12 PHE 26 HA -0.07 0.17 0.87 -0.75 4.62 4.84 1x2qA12 PHE 26 HB2 -0.31 -0.01 -0.11 -0.04 3.15 2.68 1x2qA12 PHE 26 HB3 -1.84 -0.00 -0.00 -0.04 3.06 1.17 1x2qA12 PHE 26 HD2 -1.21 0.07 0.01 -0.04 7.28 6.10 1x2qA12 PHE 26 HE2 -0.25 -0.04 0.01 -0.04 7.38 7.07 1x2qA12 PHE 26 HZ -0.04 -0.06 0.03 -0.04 7.32 7.21 1x2qA12 GLU 27 H -1.85 0.13 0.02 -0.55 8.60 6.35 1x2qA12 GLU 27 HA -0.19 -0.05 0.55 -0.75 4.29 3.85 1x2qA12 GLU 27 HB2 -0.25 -0.05 -0.22 -0.04 2.09 1.53 1x2qA12 GLU 27 HB3 -0.18 0.07 -0.01 -0.04 1.99 1.82 1x2qA12 GLU 27 HG2 -0.08 -0.06 0.22 -0.04 2.34 2.38 1x2qA12 GLU 27 HG3 -0.07 0.10 -0.03 -0.04 2.34 2.29 1x2qA12 ALA 28 H -0.01 0.11 -0.06 -0.55 8.40 7.89 1x2qA12 ALA 28 HA 0.19 -0.07 0.33 -0.75 4.34 4.04 1x2qA12 ALA 28 HB3 0.09 -0.00 -0.26 -0.04 1.41 1.19 1x2qA12 VAL 29 H 0.06 -0.08 0.24 -0.55 8.24 7.91 1x2qA12 VAL 29 HA -0.05 0.26 0.92 -0.75 4.13 4.51 1x2qA12 VAL 29 HB -0.09 0.11 0.08 -0.04 2.12 2.17 1x2qA12 VAL 29 HG13 0.09 -0.02 0.05 -0.04 0.97 1.04 1x2qA12 VAL 29 HG23 -0.01 -0.01 0.02 -0.04 0.95 0.92 1x2qA12 GLU 30 H 0.08 -0.13 0.09 -0.55 8.60 8.09 1x2qA12 GLU 30 HA 0.01 0.30 0.78 -0.75 4.29 4.63 1x2qA12 GLU 30 HB2 0.02 -0.05 -0.02 -0.04 2.09 2.00 1x2qA12 GLU 30 HB3 -0.01 -0.06 0.13 -0.04 1.99 2.01 1x2qA12 GLU 30 HG2 0.05 0.07 -0.18 -0.04 2.34 2.24 1x2qA12 GLU 30 HG3 0.12 -0.01 -0.02 -0.04 2.34 2.38 1x2qA12 ASP 31 H -0.01 0.17 0.06 -0.55 8.40 8.07 1x2qA12 ASP 31 HA 0.00 0.26 0.77 -0.75 4.63 4.91 1x2qA12 ASP 31 HB2 -0.01 -0.02 0.12 -0.04 2.71 2.76 1x2qA12 ASP 31 HB3 -0.01 0.03 0.24 -0.04 2.70 2.92 1x2qA12 ASN 32 H 0.01 0.02 -0.63 -0.55 8.53 7.39 1x2qA12 ASN 32 HA 0.00 0.19 0.47 -0.75 4.76 4.67 1x2qA12 ASN 32 HB2 -0.05 0.15 -0.17 -0.04 2.88 2.77 1x2qA12 ASN 32 HB3 -0.09 -0.06 0.03 -0.04 2.79 2.63 1x2qA12 ASN 32 HD21 -0.16 -0.02 0.03 -0.04 7.03 6.84 1x2qA12 ASN 32 HD22 -0.09 -0.00 0.02 -0.04 7.74 7.62 1x2qA12 GLU 33 H 0.07 0.32 0.08 -0.55 8.60 8.52 1x2qA12 GLU 33 HA 0.19 0.14 1.09 -0.75 4.29 4.95 1x2qA12 GLU 33 HB2 0.16 -0.12 0.03 -0.04 2.09 2.13 1x2qA12 GLU 33 HB3 0.34 0.12 0.14 -0.04 1.99 2.54 1x2qA12 GLU 33 HG2 0.35 0.13 0.08 -0.04 2.34 2.86 1x2qA12 GLU 33 HG3 0.26 -0.16 -0.07 -0.04 2.34 2.32 1x2qA12 LEU 34 H 0.26 0.87 0.18 -0.55 8.37 9.13 1x2qA12 LEU 34 HA 0.12 0.21 0.66 -0.75 4.35 4.59 1x2qA12 LEU 34 HB2 0.30 0.03 -0.71 -0.04 1.64 1.21 1x2qA12 LEU 34 HB3 0.29 -0.02 -0.30 -0.04 1.64 1.57 1x2qA12 LEU 34 HG 0.13 -0.00 -0.23 -0.04 1.64 1.49 1x2qA12 LEU 34 HD13 -0.12 -0.01 -0.36 -0.04 0.93 0.39 1x2qA12 LEU 34 HD23 0.09 0.06 -0.33 -0.04 0.89 0.66 1x2qA12 THR 35 H 0.07 0.26 -0.00 -0.55 8.28 8.06 1x2qA12 THR 35 HA -0.05 0.01 0.87 -0.75 4.39 4.47 1x2qA12 THR 35 HB 0.01 0.04 0.11 -0.04 4.32 4.44 1x2qA12 THR 35 HG23 -0.00 0.02 -0.08 -0.04 1.22 1.12 1x2qA12 PHE 36 H -0.39 0.29 -0.02 -0.55 8.34 7.67 1x2qA12 PHE 36 HA 0.08 0.11 0.61 -0.75 4.62 4.67 1x2qA12 PHE 36 HB2 0.04 0.07 0.01 -0.04 3.15 3.23 1x2qA12 PHE 36 HB3 -0.03 0.01 -0.32 -0.04 3.06 2.68 1x2qA12 PHE 36 HD2 -0.02 0.06 -0.54 -0.04 7.28 6.74 1x2qA12 PHE 36 HE2 -0.16 0.01 -0.20 -0.04 7.38 6.99 1x2qA12 PHE 36 HZ -0.40 -0.00 -0.11 -0.04 7.32 6.77 1x2qA12 LYS 37 H 0.32 0.13 0.15 -0.55 8.42 8.47 1x2qA12 LYS 37 HA 0.30 0.08 1.06 -0.75 4.32 5.01 1x2qA12 LYS 37 HB2 0.15 0.03 0.08 -0.04 1.87 2.09 1x2qA12 LYS 37 HB3 0.16 -0.02 0.19 -0.04 1.79 2.08 1x2qA12 LYS 37 HG2 0.13 0.17 -0.29 -0.04 1.46 1.43 1x2qA12 LYS 37 HG3 0.12 -0.02 -0.09 -0.04 1.46 1.43 1x2qA12 LYS 37 HD2 0.11 0.02 0.04 -0.04 1.69 1.82 1x2qA12 LYS 37 HD3 0.10 0.02 0.02 -0.04 1.68 1.78 1x2qA12 LYS 37 HE2 0.05 0.01 -0.02 -0.04 2.99 2.98 1x2qA12 LYS 37 HE3 0.07 -0.02 -0.04 -0.04 2.99 2.96 1x2qA12 HIS 38 H 0.29 0.07 0.01 -0.55 8.41 8.23 1x2qA12 HIS 38 HA 0.15 0.15 0.02 -0.75 4.63 4.20 1x2qA12 HIS 38 HB2 0.11 -0.12 -0.37 -0.04 3.26 2.84 1x2qA12 HIS 38 HB3 0.10 -0.06 -0.00 -0.04 3.20 3.19 1x2qA12 HIS 38 HD2 0.04 -0.00 -0.02 -0.04 6.97 6.94 1x2qA12 HIS 38 HE1 -0.04 -0.07 0.03 -0.04 7.75 7.62 1x2qA12 GLY 39 H 0.04 0.90 0.13 -0.55 8.43 8.95 1x2qA12 GLY 39 HA2 -0.22 0.02 0.40 -0.51 4.01 3.70 1x2qA12 GLY 39 HA3 -0.36 0.10 0.57 -0.51 4.01 3.81 1x2qA12 GLU 40 H -0.03 0.36 -0.65 -0.55 8.60 7.74 1x2qA12 GLU 40 HA -0.03 -0.03 0.36 -0.75 4.29 3.84 1x2qA12 GLU 40 HB2 0.10 0.10 0.03 -0.04 2.09 2.28 1x2qA12 GLU 40 HB3 0.11 -0.03 0.08 -0.04 1.99 2.11 1x2qA12 GLU 40 HG2 0.01 0.10 0.05 -0.04 2.34 2.46 1x2qA12 GLU 40 HG3 0.13 -0.08 -0.04 -0.04 2.34 2.31 1x2qA12 ILE 41 H -0.02 0.03 0.26 -0.55 8.25 7.98 1x2qA12 ILE 41 HA -0.06 0.30 1.04 -0.75 4.18 4.70 1x2qA12 ILE 41 HB -0.02 -0.08 0.15 -0.04 1.89 1.90 1x2qA12 ILE 41 HG12 -0.04 0.02 0.04 -0.04 1.49 1.47 1x2qA12 ILE 41 HG13 -0.03 -0.06 0.01 -0.04 1.21 1.10 1x2qA12 ILE 41 HG23 -0.03 -0.02 -0.02 -0.04 0.93 0.82 1x2qA12 ILE 41 HD13 -0.03 0.07 -0.06 -0.04 0.88 0.82 1x2qA12 ILE 42 H -0.09 0.78 0.45 -0.55 8.25 8.84 1x2qA12 ILE 42 HA -0.10 0.24 0.95 -0.75 4.18 4.52 1x2qA12 ILE 42 HB -0.34 -0.02 -0.07 -0.04 1.89 1.42 1x2qA12 ILE 42 HG12 -0.47 -0.04 -0.29 -0.04 1.49 0.64 1x2qA12 ILE 42 HG13 -0.22 0.19 -0.79 -0.04 1.21 0.35 1x2qA12 ILE 42 HG23 -0.31 -0.01 -0.32 -0.04 0.93 0.25 1x2qA12 ILE 42 HD13 -0.90 0.02 -0.27 -0.04 0.88 -0.31 1x2qA12 ILE 43 H -0.05 1.08 0.37 -0.55 8.25 9.11 1x2qA12 ILE 43 HA -0.04 0.17 0.82 -0.75 4.18 4.38 1x2qA12 ILE 43 HB -0.02 -0.02 0.14 -0.04 1.89 1.94 1x2qA12 ILE 43 HG12 -0.02 -0.00 -0.11 -0.04 1.49 1.32 1x2qA12 ILE 43 HG13 -0.02 -0.01 -0.18 -0.04 1.21 0.95 1x2qA12 ILE 43 HG23 -0.03 0.03 -0.25 -0.04 0.93 0.63 1x2qA12 ILE 43 HD13 -0.02 0.03 -0.11 -0.04 0.88 0.74 1x2qA12 VAL 44 H -0.07 0.90 0.35 -0.55 8.24 8.87 1x2qA12 VAL 44 HA -0.04 -0.01 0.65 -0.75 4.13 3.97 1x2qA12 VAL 44 HB -0.32 0.03 0.09 -0.04 2.12 1.89 1x2qA12 VAL 44 HG13 -0.85 -0.02 -0.26 -0.04 0.97 -0.21 1x2qA12 VAL 44 HG23 0.01 0.01 -0.17 -0.04 0.95 0.76 1x2qA12 LEU 45 H -0.07 0.58 0.53 -0.55 8.37 8.86 1x2qA12 LEU 45 HA -0.08 0.10 0.75 -0.75 4.35 4.36 1x2qA12 LEU 45 HB2 -0.03 -0.03 0.03 -0.04 1.64 1.57 1x2qA12 LEU 45 HB3 -0.04 -0.02 0.04 -0.04 1.64 1.57 1x2qA12 LEU 45 HG -0.02 0.10 -0.06 -0.04 1.64 1.62 1x2qA12 LEU 45 HD13 0.00 -0.01 -0.16 -0.04 0.93 0.72 1x2qA12 LEU 45 HD23 -0.02 -0.00 -0.10 -0.04 0.89 0.72 1x2qA12 ASP 46 H -0.15 0.57 0.31 -0.55 8.40 8.59 1x2qA12 ASP 46 HA -0.14 0.23 0.95 -0.75 4.63 4.91 1x2qA12 ASP 46 HB2 -0.04 -0.01 0.11 -0.04 2.71 2.73 1x2qA12 ASP 46 HB3 -0.04 -0.12 0.03 -0.04 2.70 2.53 1x2qA12 ASP 47 H -0.19 0.23 0.00 -0.55 8.40 7.89 1x2qA12 ASP 47 HA -0.87 0.21 0.91 -0.75 4.63 4.12 1x2qA12 ASP 47 HB2 0.07 0.03 0.10 -0.04 2.71 2.87 1x2qA12 ASP 47 HB3 -1.67 0.05 -0.12 -0.04 2.70 0.91 1x2qA12 SER 48 H 0.07 0.08 -0.06 -0.55 8.46 8.00 1x2qA12 SER 48 HA 0.12 0.23 0.79 -0.75 4.49 4.87 1x2qA12 SER 48 HB2 0.05 0.05 0.09 -0.04 3.95 4.10 1x2qA12 SER 48 HB3 0.04 -0.05 0.08 -0.04 3.93 3.96 1x2qA12 ASP 49 H 0.23 0.09 0.05 -0.55 8.40 8.22 1x2qA12 ASP 49 HA 0.12 0.18 0.91 -0.75 4.63 5.09 1x2qA12 ASP 49 HB2 0.23 -0.24 0.12 -0.04 2.71 2.78 1x2qA12 ASP 49 HB3 0.16 0.03 0.10 -0.04 2.70 2.94 1x2qA12 ALA 50 H 0.03 0.24 0.09 -0.55 8.40 8.21 1x2qA12 ALA 50 HA -0.36 0.11 0.28 -0.75 4.34 3.61 1x2qA12 ALA 50 HB3 -0.13 0.03 0.03 -0.04 1.41 1.30 1x2qA12 ASN 51 H -0.02 0.00 -0.23 -0.55 8.53 7.73 1x2qA12 ASN 51 HA -0.29 0.08 0.38 -0.75 4.76 4.18 1x2qA12 ASN 51 HB2 0.10 -0.06 0.08 -0.04 2.88 2.96 1x2qA12 ASN 51 HB3 -0.04 0.05 -0.11 -0.04 2.79 2.65 1x2qA12 ASN 51 HD21 0.02 -0.05 0.02 -0.04 7.03 6.99 1x2qA12 ASN 51 HD22 -0.01 0.04 -0.00 -0.04 7.74 7.73 1x2qA12 TRP 52 H 0.20 0.08 -0.23 -0.55 7.97 7.47 1x2qA12 TRP 52 HA -0.08 0.21 0.80 -0.75 4.62 4.79 1x2qA12 TRP 52 HB2 0.03 -0.05 0.02 -0.04 3.23 3.19 1x2qA12 TRP 52 HB3 0.02 -0.01 -0.03 -0.04 3.23 3.17 1x2qA12 TRP 52 HD1 0.01 -0.07 -0.13 -0.04 7.22 6.98 1x2qA12 TRP 52 HE1 0.01 0.00 -0.08 -0.04 10.20 10.09 1x2qA12 TRP 52 HE3 0.03 -0.06 -0.15 -0.04 7.59 7.37 1x2qA12 TRP 52 HZ2 0.02 0.00 -0.05 -0.04 7.44 7.38 1x2qA12 TRP 52 HZ3 0.10 -0.03 -0.08 -0.04 7.13 7.08 1x2qA12 TRP 52 HH2 0.06 -0.02 -0.03 -0.04 7.19 7.15 1x2qA12 TRP 53 H -0.08 0.96 0.34 -0.55 7.97 8.64 1x2qA12 TRP 53 HA -0.08 0.14 1.02 -0.75 4.62 4.95 1x2qA12 TRP 53 HB2 -0.75 -0.00 -0.06 -0.04 3.23 2.38 1x2qA12 TRP 53 HB3 -0.53 -0.02 -0.15 -0.04 3.23 2.48 1x2qA12 TRP 53 HD1 -0.06 0.26 -0.06 -0.04 7.22 7.32 1x2qA12 TRP 53 HE1 -0.03 0.07 -0.30 -0.04 10.20 9.90 1x2qA12 TRP 53 HE3 -0.01 -0.01 -0.13 -0.04 7.59 7.40 1x2qA12 TRP 53 HZ2 -0.01 0.04 -0.04 -0.04 7.44 7.38 1x2qA12 TRP 53 HZ3 0.06 -0.00 -0.13 -0.04 7.13 7.01 1x2qA12 TRP 53 HH2 0.01 -0.00 -0.07 -0.04 7.19 7.09 1x2qA12 LYS 54 H 0.02 0.44 0.30 -0.55 8.42 8.62 1x2qA12 LYS 54 HA 0.19 0.21 0.90 -0.75 4.32 4.87 1x2qA12 LYS 54 HB2 0.07 0.01 0.05 -0.04 1.87 1.96 1x2qA12 LYS 54 HB3 0.01 -0.09 0.27 -0.04 1.79 1.93 1x2qA12 LYS 54 HG2 0.03 -0.03 -0.16 -0.04 1.46 1.27 1x2qA12 LYS 54 HG3 0.07 0.05 -0.00 -0.04 1.46 1.54 1x2qA12 LYS 54 HD2 0.03 0.02 -0.03 -0.04 1.69 1.66 1x2qA12 LYS 54 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.60 1x2qA12 LYS 54 HE2 0.00 -0.03 -0.07 -0.04 2.99 2.86 1x2qA12 LYS 54 HE3 0.02 0.03 -0.05 -0.04 2.99 2.94 1x2qA12 GLY 55 H 0.27 0.44 0.29 -0.55 8.43 8.89 1x2qA12 GLY 55 HA2 0.04 0.07 1.02 -0.51 4.01 4.63 1x2qA12 GLY 55 HA3 0.17 0.01 0.09 -0.51 4.01 3.77 1x2qA12 GLU 56 H -0.02 0.51 0.28 -0.55 8.60 8.82 1x2qA12 GLU 56 HA 0.00 0.23 0.98 -0.75 4.29 4.76 1x2qA12 GLU 56 HB2 0.00 -0.02 -0.13 -0.04 2.09 1.91 1x2qA12 GLU 56 HB3 -0.01 -0.01 0.03 -0.04 1.99 1.95 1x2qA12 GLU 56 HG2 -0.01 0.08 -0.13 -0.04 2.34 2.24 1x2qA12 GLU 56 HG3 -0.00 -0.04 -0.13 -0.04 2.34 2.13 1x2qA12 ASN 57 H -0.03 0.88 0.32 -0.55 8.53 9.16 1x2qA12 ASN 57 HA -0.00 0.17 0.87 -0.75 4.76 5.04 1x2qA12 ASN 57 HB2 0.06 -0.03 0.20 -0.04 2.88 3.07 1x2qA12 ASN 57 HB3 -0.07 0.04 -0.07 -0.04 2.79 2.65 1x2qA12 ASN 57 HD21 0.09 -0.00 -0.24 -0.04 7.03 6.83 1x2qA12 ASN 57 HD22 0.10 0.05 -0.26 -0.04 7.74 7.59 1x2qA12 HIS 58 H 0.20 0.21 0.19 -0.55 8.41 8.46 1x2qA12 HIS 58 HA 0.00 0.05 0.35 -0.75 4.63 4.28 1x2qA12 HIS 58 HB2 0.01 0.05 0.08 -0.04 3.26 3.35 1x2qA12 HIS 58 HB3 -0.00 -0.00 0.19 -0.04 3.20 3.34 1x2qA12 HIS 58 HD2 0.01 0.03 0.15 -0.04 6.97 7.12 1x2qA12 HIS 58 HE1 0.03 0.04 0.03 -0.04 7.75 7.80 1x2qA12 ARG 59 H -1.17 0.04 -0.16 -0.55 8.46 6.61 1x2qA12 ARG 59 HA -0.23 0.03 0.37 -0.75 4.34 3.75 1x2qA12 ARG 59 HB2 -0.24 -0.01 0.06 -0.04 1.90 1.68 1x2qA12 ARG 59 HB3 -0.14 -0.01 0.03 -0.04 1.80 1.64 1x2qA12 ARG 59 HG2 -0.40 -0.03 0.07 -0.04 1.67 1.27 1x2qA12 ARG 59 HG3 -0.88 -0.07 0.11 -0.04 1.67 0.79 1x2qA12 ARG 59 HD2 0.00 0.14 0.00 -0.04 3.22 3.32 1x2qA12 ARG 59 HD3 -0.05 -0.05 0.04 -0.04 3.22 3.12 1x2qA12 GLY 60 H -0.11 0.11 -0.18 -0.55 8.43 7.71 1x2qA12 GLY 60 HA2 -0.02 0.05 0.30 -0.51 4.01 3.83 1x2qA12 GLY 60 HA3 -0.02 0.11 0.74 -0.51 4.01 4.32 1x2qA12 ILE 61 H 0.01 0.15 0.20 -0.55 8.25 8.06 1x2qA12 ILE 61 HA 0.03 0.24 1.08 -0.75 4.18 4.77 1x2qA12 ILE 61 HB 0.02 -0.02 0.10 -0.04 1.89 1.95 1x2qA12 ILE 61 HG12 0.01 0.02 -0.06 -0.04 1.49 1.42 1x2qA12 ILE 61 HG13 0.01 -0.08 -0.15 -0.04 1.21 0.95 1x2qA12 ILE 61 HG23 0.05 0.07 0.03 -0.04 0.93 1.03 1x2qA12 ILE 61 HD13 0.00 0.00 -0.02 -0.04 0.88 0.83 1x2qA12 GLY 62 H 0.10 0.44 0.26 -0.55 8.43 8.69 1x2qA12 GLY 62 HA2 0.09 0.03 0.12 -0.51 4.01 3.74 1x2qA12 GLY 62 HA3 0.12 0.18 -0.09 -0.51 4.01 3.70 1x2qA12 LEU 63 H 0.16 0.17 -0.13 -0.55 8.37 8.02 1x2qA12 LEU 63 HA 0.31 0.25 0.78 -0.75 4.35 4.93 1x2qA12 LEU 63 HB2 0.13 0.22 0.30 -0.04 1.64 2.25 1x2qA12 LEU 63 HB3 0.37 -0.03 0.06 -0.04 1.64 2.00 1x2qA12 LEU 63 HG -0.09 0.03 0.03 -0.04 1.64 1.57 1x2qA12 LEU 63 HD13 0.11 -0.01 -0.13 -0.04 0.93 0.86 1x2qA12 LEU 63 HD23 0.05 -0.00 -0.20 -0.04 0.89 0.70 1x2qA12 PHE 64 H 0.28 0.47 0.36 -0.55 8.34 8.89 1x2qA12 PHE 64 HA -0.12 0.08 0.59 -0.75 4.62 4.42 1x2qA12 PHE 64 HB2 -0.41 0.04 0.08 -0.04 3.15 2.81 1x2qA12 PHE 64 HB3 0.09 -0.05 -0.45 -0.04 3.06 2.61 1x2qA12 PHE 64 HD2 0.10 0.07 -0.07 -0.04 7.28 7.33 1x2qA12 PHE 64 HE2 0.10 -0.11 -0.25 -0.04 7.38 7.08 1x2qA12 PHE 64 HZ 0.28 -0.02 -0.24 -0.04 7.32 7.30 1x2qA12 PRO 65 HA -0.43 0.27 0.62 -0.51 4.44 4.39 1x2qA12 PRO 65 HB2 0.03 -0.12 -0.00 -0.04 2.28 2.14 1x2qA12 PRO 65 HB3 -0.26 0.15 0.14 -0.04 2.02 2.01 1x2qA12 PRO 65 HG2 -0.34 0.03 0.03 -0.04 2.03 1.71 1x2qA12 PRO 65 HG3 -0.16 0.08 0.07 -0.04 2.03 1.98 1x2qA12 PRO 65 HD2 -0.67 0.11 0.19 -0.04 3.68 3.27 1x2qA12 PRO 65 HD3 -0.55 0.12 0.23 -0.04 3.65 3.40 1x2qA12 SER 66 H -0.53 0.39 0.16 -0.55 8.46 7.93 1x2qA12 SER 66 HA -0.29 0.13 0.59 -0.75 4.49 4.16 1x2qA12 SER 66 HB2 -2.80 -0.00 0.07 -0.04 3.95 1.18 1x2qA12 SER 66 HB3 -2.10 0.04 0.02 -0.04 3.93 1.84 1x2qA12 ASN 67 H -0.12 0.06 -0.26 -0.55 8.53 7.66 1x2qA12 ASN 67 HA -0.08 0.23 0.65 -0.75 4.76 4.81 1x2qA12 ASN 67 HB2 -0.04 -0.05 0.06 -0.04 2.88 2.81 1x2qA12 ASN 67 HB3 -0.01 0.04 0.13 -0.04 2.79 2.91 1x2qA12 ASN 67 HD21 -0.12 -0.01 0.01 -0.04 7.03 6.86 1x2qA12 ASN 67 HD22 -0.12 -0.00 -0.02 -0.04 7.74 7.56 1x2qA12 PHE 68 H 0.29 0.03 -0.67 -0.55 8.34 7.43 1x2qA12 PHE 68 HA 0.44 0.21 0.88 -0.75 4.62 5.39 1x2qA12 PHE 68 HB2 0.30 0.14 -0.04 -0.04 3.15 3.51 1x2qA12 PHE 68 HB3 0.39 0.00 -0.14 -0.04 3.06 3.27 1x2qA12 PHE 68 HD2 0.37 -0.03 -0.24 -0.04 7.28 7.34 1x2qA12 PHE 68 HE2 0.23 0.06 -0.30 -0.04 7.38 7.33 1x2qA12 PHE 68 HZ 0.14 0.03 -0.06 -0.04 7.32 7.39 1x2qA12 VAL 69 H 0.29 0.00 -0.13 -0.55 8.24 7.85 1x2qA12 VAL 69 HA 0.09 0.21 0.76 -0.75 4.13 4.44 1x2qA12 VAL 69 HB 0.12 -0.08 -0.20 -0.04 2.12 1.92 1x2qA12 VAL 69 HG13 -0.04 -0.01 -0.28 -0.04 0.97 0.60 1x2qA12 VAL 69 HG23 0.51 0.03 -0.14 -0.04 0.95 1.30 1x2qA12 THR 70 H 0.07 0.17 0.18 -0.55 8.28 8.15 1x2qA12 THR 70 HA 0.07 0.17 0.80 -0.75 4.39 4.67 1x2qA12 THR 70 HB -0.00 0.09 -0.19 -0.04 4.32 4.18 1x2qA12 THR 70 HG23 0.01 0.00 0.07 -0.04 1.22 1.26 1x2qA12 THR 71 H 0.08 0.20 0.07 -0.55 8.28 8.08 1x2qA12 THR 71 HA 0.10 0.21 0.65 -0.75 4.39 4.59 1x2qA12 THR 71 HB 0.08 0.02 0.19 -0.04 4.32 4.57 1x2qA12 THR 71 HG23 0.19 0.02 -0.00 -0.04 1.22 1.39 1x2qA12 ASN 72 H 0.04 0.43 -0.66 -0.55 8.53 7.78 1x2qA12 ASN 72 HA 0.02 0.04 0.47 -0.75 4.76 4.53 1x2qA12 ASN 72 HB2 0.02 -0.03 -0.44 -0.04 2.88 2.39 1x2qA12 ASN 72 HB3 0.01 0.03 -0.08 -0.04 2.79 2.71 1x2qA12 ASN 72 HD21 0.01 -0.00 -0.27 -0.04 7.03 6.72 1x2qA12 ASN 72 HD22 0.01 -0.03 -0.16 -0.04 7.74 7.51 1x2qA12 LEU 73 H 0.01 0.13 0.06 -0.55 8.37 8.03 1x2qA12 LEU 73 HA -0.00 0.10 0.47 -0.75 4.35 4.16 1x2qA12 LEU 73 HB2 -0.00 -0.02 0.10 -0.04 1.64 1.68 1x2qA12 LEU 73 HB3 -0.01 0.04 0.00 -0.04 1.64 1.64 1x2qA12 LEU 73 HG 0.00 -0.01 -0.01 -0.04 1.64 1.59 1x2qA12 LEU 73 HD13 -0.01 0.00 -0.02 -0.04 0.93 0.86 1x2qA12 LEU 73 HD23 -0.00 0.00 -0.37 -0.04 0.89 0.48 1x2qA12 ASN 74 H -0.00 0.19 0.10 -0.55 8.53 8.27 1x2qA12 ASN 74 HA -0.00 0.19 0.41 -0.75 4.76 4.61 1x2qA12 ASN 74 HB2 -0.01 -0.04 -0.19 -0.04 2.88 2.60 1x2qA12 ASN 74 HB3 -0.01 -0.00 -0.01 -0.04 2.79 2.74 1x2qA12 ASN 74 HD21 -0.01 -0.10 -0.26 -0.04 7.03 6.62 1x2qA12 ASN 74 HD22 -0.02 0.04 -0.15 -0.04 7.74 7.57 1x2qA12 ILE 75 H -0.00 0.21 0.04 -0.55 8.25 7.95 1x2qA12 ILE 75 HA 0.00 0.05 0.61 -0.75 4.18 4.09 1x2qA12 ILE 75 HB -0.00 0.04 0.17 -0.04 1.89 2.07 1x2qA12 ILE 75 HG12 0.00 -0.04 -0.00 -0.04 1.49 1.40 1x2qA12 ILE 75 HG13 0.00 0.04 0.01 -0.04 1.21 1.22 1x2qA12 ILE 75 HG23 0.00 0.01 -0.07 -0.04 0.93 0.83 1x2qA12 ILE 75 HD13 0.00 0.01 -0.09 -0.04 0.88 0.77 1x2qA12 GLU 76 H -0.00 0.24 0.16 -0.55 8.60 8.46 1x2qA12 GLU 76 HA -0.00 0.09 0.37 -0.75 4.29 3.99 1x2qA12 GLU 76 HB2 -0.00 -0.11 0.10 -0.04 2.09 2.03 1x2qA12 GLU 76 HB3 -0.00 0.13 -0.13 -0.04 1.99 1.95 1x2qA12 GLU 76 HG2 -0.00 0.04 -0.03 -0.04 2.34 2.30 1x2qA12 GLU 76 HG3 -0.00 -0.05 -0.11 -0.04 2.34 2.14 1x2qA12 THR 77 H -0.00 -0.05 -0.06 -0.55 8.28 7.63 1x2qA12 THR 77 HA 0.00 -0.13 0.36 -0.75 4.39 3.86 1x2qA12 THR 77 HB -0.00 0.29 -0.31 -0.04 4.32 4.26 1x2qA12 THR 77 HG23 -0.00 -0.02 -0.07 -0.04 1.22 1.09 1x2qA12 GLU 78 H -0.00 0.00 0.03 -0.55 8.60 8.09 1x2qA12 GLU 78 HA -0.00 -0.08 0.37 -0.75 4.29 3.82 1x2qA12 GLU 78 HB2 -0.00 0.25 -0.25 -0.04 2.09 2.05 1x2qA12 GLU 78 HB3 -0.00 -0.01 0.02 -0.04 1.99 1.95 1x2qA12 GLU 78 HG2 -0.00 -0.04 0.04 -0.04 2.34 2.30 1x2qA12 GLU 78 HG3 -0.00 -0.05 -0.04 -0.04 2.34 2.21 1x2qA12 ALA 79 H -0.00 0.06 -0.07 -0.55 8.40 7.84 1x2qA12 ALA 79 HA -0.00 0.14 0.43 -0.75 4.34 4.15 1x2qA12 ALA 79 HB3 -0.00 -0.00 -0.09 -0.04 1.41 1.28 1x2qA12 ALA 80 H -0.00 0.12 0.09 -0.55 8.40 8.06 1x2qA12 ALA 80 HA -0.00 0.13 0.64 -0.75 4.34 4.36 1x2qA12 ALA 80 HB3 -0.00 -0.00 0.06 -0.04 1.41 1.43 1x2qA12 ALA 81 H -0.00 0.14 0.01 -0.55 8.40 7.99 1x2qA12 ALA 81 HA -0.00 0.02 0.43 -0.75 4.34 4.04 1x2qA12 ALA 81 HB3 -0.00 0.03 -0.16 -0.04 1.41 1.24 1x2qA12 VAL 82 H -0.00 0.17 0.14 -0.55 8.24 8.00 1x2qA12 VAL 82 HA -0.00 0.21 0.97 -0.75 4.13 4.56 1x2qA12 VAL 82 HB -0.00 0.07 0.06 -0.04 2.12 2.21 1x2qA12 VAL 82 HG13 -0.00 0.01 -0.07 -0.04 0.97 0.87 1x2qA12 VAL 82 HG23 -0.00 -0.00 0.03 -0.04 0.95 0.94 1x2qA12 SER 83 H -0.00 0.29 0.18 -0.55 8.46 8.39 1x2qA12 SER 83 HA -0.00 0.14 0.69 -0.75 4.49 4.56 1x2qA12 SER 83 HB2 -0.00 -0.01 -0.22 -0.04 3.95 3.68 1x2qA12 SER 83 HB3 -0.00 0.09 -0.08 -0.04 3.93 3.89 1x2qA12 GLY 84 H -0.00 0.10 0.11 -0.55 8.43 8.08 1x2qA12 GLY 84 HA2 -0.00 0.06 0.39 -0.51 4.01 3.96 1x2qA12 GLY 84 HA3 -0.00 -0.01 0.36 -0.51 4.01 3.85 1x2qA12 PRO 85 HA -0.00 0.05 0.59 -0.51 4.44 4.57 1x2qA12 PRO 85 HB2 -0.00 0.09 0.00 -0.04 2.28 2.34 1x2qA12 PRO 85 HB3 -0.00 -0.01 0.16 -0.04 2.02 2.13 1x2qA12 PRO 85 HG2 -0.00 -0.00 0.08 -0.04 2.03 2.06 1x2qA12 PRO 85 HG3 -0.00 -0.01 0.11 -0.04 2.03 2.09 1x2qA12 PRO 85 HD2 -0.00 0.01 0.22 -0.04 3.68 3.87 1x2qA12 PRO 85 HD3 -0.00 0.17 0.17 -0.04 3.65 3.95 1x2qA12 SER 86 H -0.00 0.21 0.25 -0.55 8.46 8.37 1x2qA12 SER 86 HA -0.00 0.15 0.95 -0.75 4.49 4.84 1x2qA12 SER 86 HB2 -0.00 -0.01 0.07 -0.04 3.95 3.96 1x2qA12 SER 86 HB3 -0.00 -0.04 -0.01 -0.04 3.93 3.83 1x2qA12 SER 87 H -0.00 0.06 0.10 -0.55 8.46 8.07 1x2qA12 SER 87 HA -0.00 -0.03 0.36 -0.75 4.49 4.07 1x2qA12 SER 87 HB2 -0.00 0.20 -0.15 -0.04 3.95 3.95 1x2qA12 SER 87 HB3 -0.00 -0.06 0.08 -0.04 3.93 3.91 1x2qA12 GLY 88 H -0.00 0.02 0.05 -0.55 8.43 7.96 1x2qA12 GLY 88 HA2 -0.00 0.03 0.19 -0.51 4.01 3.72 1x2qA12 GLY 88 HA3 -0.00 0.18 0.30 -0.51 4.01 3.97