============================================================================= 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 11 0.840 -2.824 2.733 1.061 -99.200 -91.000 TYR 12 0.840 -6.291 -2.632 -4.350 -99.200 -91.000 TYR 30 0.840 4.227 -8.034 4.212 -99.200 -91.000 TRP 37 1.040 10.365 -2.153 -3.335 -99.200 -91.000 TRP6 37 1.020 11.633 -0.522 -4.473 -99.200 -91.000 HIS 38 0.900 15.854 -6.064 4.609 -99.200 -91.000 PHE 53 1.000 10.273 -4.127 5.811 -99.200 -91.000 TYR 60 0.840 0.004 -8.268 4.555 -99.200 -91.000 TYR 72 0.840 -7.320 3.164 -1.387 -99.200 -91.000 TRP 80 1.040 -5.009 15.766 -0.366 -99.200 -91.000 TRP6 80 1.020 -3.650 15.475 1.541 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dmxA12 GLY 1 HA2 0.00 -0.05 0.19 -0.51 4.01 3.65 2dmxA12 GLY 1 HA3 0.01 -0.12 0.16 -0.51 4.01 3.55 2dmxA12 SER 2 H 0.01 0.04 0.04 -0.55 8.46 8.00 2dmxA12 SER 2 HA 0.00 0.01 0.31 -0.75 4.49 4.06 2dmxA12 SER 2 HB2 -0.00 -0.01 0.05 -0.04 3.95 3.95 2dmxA12 SER 2 HB3 0.01 -0.06 0.08 -0.04 3.93 3.92 2dmxA12 SER 3 H -0.00 0.17 0.05 -0.55 8.46 8.13 2dmxA12 SER 3 HA 0.01 0.10 0.65 -0.75 4.49 4.50 2dmxA12 SER 3 HB2 0.00 -0.05 0.01 -0.04 3.95 3.88 2dmxA12 SER 3 HB3 0.00 0.18 -0.20 -0.04 3.93 3.86 2dmxA12 GLY 4 H 0.01 0.12 0.07 -0.55 8.43 8.09 2dmxA12 GLY 4 HA2 0.01 0.02 0.33 -0.51 4.01 3.85 2dmxA12 GLY 4 HA3 0.00 -0.02 0.38 -0.51 4.01 3.87 2dmxA12 SER 5 H -0.00 0.10 0.25 -0.55 8.46 8.26 2dmxA12 SER 5 HA -0.02 0.17 0.97 -0.75 4.49 4.86 2dmxA12 SER 5 HB2 -0.01 -0.03 -0.02 -0.04 3.95 3.85 2dmxA12 SER 5 HB3 -0.01 -0.04 0.07 -0.04 3.93 3.91 2dmxA12 SER 6 H -0.03 0.22 0.17 -0.55 8.46 8.27 2dmxA12 SER 6 HA -0.02 0.15 0.88 -0.75 4.49 4.74 2dmxA12 SER 6 HB2 -0.04 0.03 -0.02 -0.04 3.95 3.88 2dmxA12 SER 6 HB3 -0.04 -0.08 0.05 -0.04 3.93 3.82 2dmxA12 GLY 7 H -0.04 0.08 0.11 -0.55 8.43 8.03 2dmxA12 GLY 7 HA2 -0.07 0.05 0.35 -0.51 4.01 3.82 2dmxA12 GLY 7 HA3 -0.10 -0.04 0.41 -0.51 4.01 3.77 2dmxA12 MET 8 H -0.20 0.03 0.06 -0.55 8.47 7.80 2dmxA12 MET 8 HA -0.31 0.11 0.48 -0.75 4.52 4.04 2dmxA12 MET 8 HB2 -0.39 0.03 0.08 -0.04 2.15 1.82 2dmxA12 MET 8 HB3 -0.19 -0.07 -0.10 -0.04 2.03 1.63 2dmxA12 MET 8 HG2 -0.24 -0.04 -0.03 -0.04 2.63 2.28 2dmxA12 MET 8 HG3 -0.37 0.03 0.11 -0.04 2.56 2.29 2dmxA12 MET 8 HE3 -0.04 -0.05 -0.02 -0.04 2.10 1.95 2dmxA12 ALA 9 H -0.22 0.17 0.13 -0.55 8.40 7.94 2dmxA12 ALA 9 HA -0.11 0.16 0.89 -0.75 4.34 4.53 2dmxA12 ALA 9 HB3 -0.12 0.02 0.03 -0.04 1.41 1.29 2dmxA12 ASN 10 H -0.06 0.19 0.07 -0.55 8.53 8.18 2dmxA12 ASN 10 HA -0.07 0.09 0.48 -0.75 4.76 4.51 2dmxA12 ASN 10 HB2 0.12 -0.14 -0.05 -0.04 2.88 2.77 2dmxA12 ASN 10 HB3 0.08 0.08 0.05 -0.04 2.79 2.95 2dmxA12 ASN 10 HD21 0.04 0.01 -0.01 -0.04 7.03 7.03 2dmxA12 ASN 10 HD22 0.01 0.05 0.01 -0.04 7.74 7.77 2dmxA12 TYR 11 H -0.37 0.20 0.18 -0.55 8.29 7.75 2dmxA12 TYR 11 HA -0.14 0.14 0.39 -0.75 4.56 4.19 2dmxA12 TYR 11 HB2 -0.52 -0.06 0.14 -0.04 3.06 2.58 2dmxA12 TYR 11 HB3 -0.32 0.04 -0.03 -0.04 2.98 2.63 2dmxA12 TYR 11 HD2 -0.67 -0.01 0.01 -0.04 7.15 6.45 2dmxA12 TYR 11 HE2 -0.23 0.02 0.01 -0.04 6.85 6.61 2dmxA12 TYR 12 H 0.10 0.12 -0.03 -0.55 8.29 7.93 2dmxA12 TYR 12 HA 0.06 0.06 0.26 -0.75 4.56 4.18 2dmxA12 TYR 12 HB2 0.09 -0.10 0.05 -0.04 3.06 3.06 2dmxA12 TYR 12 HB3 0.06 0.36 0.08 -0.04 2.98 3.45 2dmxA12 TYR 12 HD2 0.14 0.02 -0.19 -0.04 7.15 7.09 2dmxA12 TYR 12 HE2 0.15 0.11 -0.18 -0.04 6.85 6.88 2dmxA12 GLU 13 H 0.14 -0.02 -0.76 -0.55 8.60 7.42 2dmxA12 GLU 13 HA 0.09 0.06 0.41 -0.75 4.29 4.10 2dmxA12 GLU 13 HB2 0.04 0.13 0.08 -0.04 2.09 2.30 2dmxA12 GLU 13 HB3 0.04 0.06 -0.07 -0.04 1.99 1.98 2dmxA12 GLU 13 HG2 0.07 -0.10 -0.04 -0.04 2.34 2.24 2dmxA12 GLU 13 HG3 0.03 -0.00 0.00 -0.04 2.34 2.33 2dmxA12 VAL 14 H 0.04 0.38 0.02 -0.55 8.24 8.13 2dmxA12 VAL 14 HA -0.01 0.00 0.30 -0.75 4.13 3.67 2dmxA12 VAL 14 HB 0.04 0.04 0.10 -0.04 2.12 2.26 2dmxA12 VAL 14 HG13 -0.06 -0.02 -0.17 -0.04 0.97 0.69 2dmxA12 VAL 14 HG23 -0.02 -0.00 -0.03 -0.04 0.95 0.86 2dmxA12 LEU 15 H 0.06 0.32 -0.39 -0.55 8.37 7.81 2dmxA12 LEU 15 HA 0.08 0.06 0.48 -0.75 4.35 4.22 2dmxA12 LEU 15 HB2 0.05 -0.01 -0.03 -0.04 1.64 1.61 2dmxA12 LEU 15 HB3 0.07 -0.02 -0.14 -0.04 1.64 1.51 2dmxA12 LEU 15 HG 0.03 -0.04 -0.12 -0.04 1.64 1.48 2dmxA12 LEU 15 HD13 -0.02 -0.03 -0.24 -0.04 0.93 0.60 2dmxA12 LEU 15 HD23 0.10 0.01 -0.05 -0.04 0.89 0.91 2dmxA12 GLY 16 H 0.10 0.41 -0.02 -0.55 8.43 8.37 2dmxA12 GLY 16 HA2 0.09 0.00 0.34 -0.51 4.01 3.93 2dmxA12 GLY 16 HA3 0.08 0.14 0.82 -0.51 4.01 4.54 2dmxA12 VAL 17 H 0.15 0.56 0.25 -0.55 8.24 8.65 2dmxA12 VAL 17 HA 0.09 0.15 0.73 -0.75 4.13 4.34 2dmxA12 VAL 17 HB 0.13 -0.06 0.04 -0.04 2.12 2.19 2dmxA12 VAL 17 HG13 0.08 0.00 -0.45 -0.04 0.97 0.57 2dmxA12 VAL 17 HG23 0.20 0.01 -0.16 -0.04 0.95 0.96 2dmxA12 GLN 18 H 0.08 0.15 0.13 -0.55 8.47 8.28 2dmxA12 GLN 18 HA -0.15 0.21 0.91 -0.75 4.36 4.58 2dmxA12 GLN 18 HB2 -0.01 0.00 0.06 -0.04 2.15 2.16 2dmxA12 GLN 18 HB3 -0.09 -0.07 0.08 -0.04 2.02 1.89 2dmxA12 GLN 18 HG2 -0.05 0.04 -0.06 -0.04 2.40 2.29 2dmxA12 GLN 18 HG3 0.01 0.02 -0.25 -0.04 2.39 2.13 2dmxA12 GLN 18 HE21 -0.01 0.03 -0.06 -0.04 6.97 6.89 2dmxA12 GLN 18 HE22 -0.01 0.03 -0.03 -0.04 7.69 7.64 2dmxA12 ALA 19 H -0.53 0.16 0.14 -0.55 8.40 7.63 2dmxA12 ALA 19 HA 0.03 0.12 0.33 -0.75 4.34 4.07 2dmxA12 ALA 19 HB3 -0.20 0.01 0.09 -0.04 1.41 1.26 2dmxA12 SER 20 H -0.07 -0.01 -0.23 -0.55 8.46 7.61 2dmxA12 SER 20 HA 0.00 0.07 0.31 -0.75 4.49 4.12 2dmxA12 SER 20 HB2 0.00 0.02 0.01 -0.04 3.95 3.94 2dmxA12 SER 20 HB3 -0.02 -0.00 0.06 -0.04 3.93 3.93 2dmxA12 ALA 21 H 0.03 0.26 -0.65 -0.55 8.40 7.50 2dmxA12 ALA 21 HA 0.04 -0.09 0.38 -0.75 4.34 3.91 2dmxA12 ALA 21 HB3 0.09 -0.07 0.09 -0.04 1.41 1.47 2dmxA12 SER 22 H 0.04 -0.01 0.22 -0.55 8.46 8.17 2dmxA12 SER 22 HA 0.04 0.28 0.55 -0.75 4.49 4.61 2dmxA12 SER 22 HB2 0.03 -0.06 0.22 -0.04 3.95 4.10 2dmxA12 SER 22 HB3 0.03 -0.15 0.16 -0.04 3.93 3.92 2dmxA12 PRO 23 HA 0.05 0.17 0.40 -0.51 4.44 4.55 2dmxA12 PRO 23 HB2 0.03 0.03 0.08 -0.04 2.28 2.37 2dmxA12 PRO 23 HB3 0.03 0.14 0.14 -0.04 2.02 2.29 2dmxA12 PRO 23 HG2 0.03 -0.01 0.05 -0.04 2.03 2.05 2dmxA12 PRO 23 HG3 0.02 0.09 0.10 -0.04 2.03 2.20 2dmxA12 PRO 23 HD2 0.03 0.03 0.26 -0.04 3.68 3.97 2dmxA12 PRO 23 HD3 0.03 0.26 0.23 -0.04 3.65 4.14 2dmxA12 GLU 24 H 0.04 0.01 -0.49 -0.55 8.60 7.61 2dmxA12 GLU 24 HA 0.04 0.22 0.76 -0.75 4.29 4.55 2dmxA12 GLU 24 HB2 0.03 0.03 0.04 -0.04 2.09 2.15 2dmxA12 GLU 24 HB3 0.03 -0.01 0.02 -0.04 1.99 1.99 2dmxA12 GLU 24 HG2 0.02 -0.00 -0.06 -0.04 2.34 2.26 2dmxA12 GLU 24 HG3 0.03 0.03 0.06 -0.04 2.34 2.42 2dmxA12 ASP 25 H 0.04 0.06 -0.07 -0.55 8.40 7.88 2dmxA12 ASP 25 HA 0.03 0.09 0.40 -0.75 4.63 4.40 2dmxA12 ASP 25 HB2 0.05 0.04 0.16 -0.04 2.71 2.91 2dmxA12 ASP 25 HB3 0.04 0.08 -0.02 -0.04 2.70 2.76 2dmxA12 ILE 26 H 0.06 0.33 -0.26 -0.55 8.25 7.83 2dmxA12 ILE 26 HA 0.07 0.08 0.30 -0.75 4.18 3.88 2dmxA12 ILE 26 HB 0.09 0.05 -0.05 -0.04 1.89 1.94 2dmxA12 ILE 26 HG12 0.10 -0.04 -0.13 -0.04 1.49 1.38 2dmxA12 ILE 26 HG13 0.09 -0.07 -0.08 -0.04 1.21 1.11 2dmxA12 ILE 26 HG23 0.11 0.00 -0.15 -0.04 0.93 0.85 2dmxA12 ILE 26 HD13 0.10 0.05 -0.20 -0.04 0.88 0.78 2dmxA12 LYS 27 H 0.08 0.15 -0.47 -0.55 8.42 7.63 2dmxA12 LYS 27 HA -0.07 0.05 0.39 -0.75 4.32 3.94 2dmxA12 LYS 27 HB2 0.06 0.09 0.21 -0.04 1.87 2.20 2dmxA12 LYS 27 HB3 0.04 -0.03 0.00 -0.04 1.79 1.77 2dmxA12 LYS 27 HG2 0.35 -0.04 0.07 -0.04 1.46 1.79 2dmxA12 LYS 27 HG3 0.20 0.11 0.12 -0.04 1.46 1.85 2dmxA12 LYS 27 HD2 0.09 -0.00 0.06 -0.04 1.69 1.80 2dmxA12 LYS 27 HD3 0.07 -0.01 0.10 -0.04 1.68 1.80 2dmxA12 LYS 27 HE2 0.07 -0.02 0.01 -0.04 2.99 3.01 2dmxA12 LYS 27 HE3 0.14 -0.02 0.02 -0.04 2.99 3.09 2dmxA12 LYS 28 H 0.02 0.52 -0.11 -0.55 8.42 8.29 2dmxA12 LYS 28 HA -0.01 0.01 0.40 -0.75 4.32 3.96 2dmxA12 LYS 28 HB2 -0.00 -0.02 0.02 -0.04 1.87 1.82 2dmxA12 LYS 28 HB3 0.01 -0.01 0.10 -0.04 1.79 1.85 2dmxA12 LYS 28 HG2 0.02 0.08 0.26 -0.04 1.46 1.78 2dmxA12 LYS 28 HG3 0.01 0.09 0.06 -0.04 1.46 1.58 2dmxA12 LYS 28 HD2 0.02 -0.02 0.03 -0.04 1.69 1.67 2dmxA12 LYS 28 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.61 2dmxA12 LYS 28 HE2 0.01 0.00 -0.05 -0.04 2.99 2.92 2dmxA12 LYS 28 HE3 0.02 -0.04 -0.25 -0.04 2.99 2.68 2dmxA12 ALA 29 H 0.02 0.53 -0.22 -0.55 8.40 8.18 2dmxA12 ALA 29 HA 0.00 -0.01 0.36 -0.75 4.34 3.94 2dmxA12 ALA 29 HB3 0.04 0.05 0.05 -0.04 1.41 1.51 2dmxA12 TYR 30 H 0.02 0.49 -0.30 -0.55 8.29 7.95 2dmxA12 TYR 30 HA -0.11 0.01 0.42 -0.75 4.56 4.13 2dmxA12 TYR 30 HB2 -0.29 -0.01 0.09 -0.04 3.06 2.81 2dmxA12 TYR 30 HB3 -0.61 0.18 0.22 -0.04 2.98 2.74 2dmxA12 TYR 30 HD2 -0.38 0.05 -0.09 -0.04 7.15 6.68 2dmxA12 TYR 30 HE2 -0.20 -0.03 -0.06 -0.04 6.85 6.52 2dmxA12 ARG 31 H -0.06 0.51 0.03 -0.55 8.46 8.38 2dmxA12 ARG 31 HA -0.56 -0.03 0.33 -0.75 4.34 3.32 2dmxA12 ARG 31 HB2 -0.08 0.12 0.14 -0.04 1.90 2.03 2dmxA12 ARG 31 HB3 -0.09 -0.05 0.03 -0.04 1.80 1.66 2dmxA12 ARG 31 HG2 0.05 -0.06 0.07 -0.04 1.67 1.70 2dmxA12 ARG 31 HG3 0.01 0.32 0.10 -0.04 1.67 2.06 2dmxA12 ARG 31 HD2 0.00 -0.03 -0.04 -0.04 3.22 3.11 2dmxA12 ARG 31 HD3 -0.01 -0.02 0.00 -0.04 3.22 3.16 2dmxA12 LYS 32 H -0.12 0.43 -0.44 -0.55 8.42 7.73 2dmxA12 LYS 32 HA -0.08 0.01 0.51 -0.75 4.32 4.00 2dmxA12 LYS 32 HB2 -0.05 0.16 0.15 -0.04 1.87 2.09 2dmxA12 LYS 32 HB3 -0.04 -0.04 -0.00 -0.04 1.79 1.67 2dmxA12 LYS 32 HG2 -0.03 -0.03 0.00 -0.04 1.46 1.36 2dmxA12 LYS 32 HG3 -0.05 -0.04 0.01 -0.04 1.46 1.34 2dmxA12 LYS 32 HD2 -0.05 -0.10 -0.01 -0.04 1.69 1.48 2dmxA12 LYS 32 HD3 -0.03 0.19 -0.03 -0.04 1.68 1.76 2dmxA12 LYS 32 HE2 -0.02 -0.05 -0.02 -0.04 2.99 2.86 2dmxA12 LYS 32 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 2dmxA12 LEU 33 H -0.08 0.68 0.14 -0.55 8.37 8.57 2dmxA12 LEU 33 HA 0.05 -0.04 0.41 -0.75 4.35 4.02 2dmxA12 LEU 33 HB2 -0.04 0.04 0.30 -0.04 1.64 1.90 2dmxA12 LEU 33 HB3 0.15 -0.08 0.01 -0.04 1.64 1.68 2dmxA12 LEU 33 HG 0.05 0.16 0.17 -0.04 1.64 1.97 2dmxA12 LEU 33 HD13 0.09 0.03 -0.03 -0.04 0.93 0.98 2dmxA12 LEU 33 HD23 0.21 -0.01 0.08 -0.04 0.89 1.13 2dmxA12 ALA 34 H -0.30 0.71 -0.17 -0.55 8.40 8.10 2dmxA12 ALA 34 HA -0.09 -0.03 0.28 -0.75 4.34 3.75 2dmxA12 ALA 34 HB3 -0.42 0.03 -0.01 -0.04 1.41 0.96 2dmxA12 LEU 35 H -0.01 0.37 -0.28 -0.55 8.37 7.90 2dmxA12 LEU 35 HA 0.15 -0.03 0.52 -0.75 4.35 4.24 2dmxA12 LEU 35 HB2 -0.03 0.18 0.23 -0.04 1.64 1.98 2dmxA12 LEU 35 HB3 -0.03 -0.05 0.01 -0.04 1.64 1.53 2dmxA12 LEU 35 HG 0.00 -0.02 0.03 -0.04 1.64 1.61 2dmxA12 LEU 35 HD13 -0.05 0.00 0.03 -0.04 0.93 0.87 2dmxA12 LEU 35 HD23 -0.16 -0.02 0.03 -0.04 0.89 0.70 2dmxA12 ARG 36 H 0.02 0.63 0.02 -0.55 8.46 8.57 2dmxA12 ARG 36 HA -0.09 -0.02 0.43 -0.75 4.34 3.91 2dmxA12 ARG 36 HB2 -0.09 -0.03 0.04 -0.04 1.90 1.79 2dmxA12 ARG 36 HB3 -0.09 0.04 0.21 -0.04 1.80 1.92 2dmxA12 ARG 36 HG2 -0.26 -0.03 0.03 -0.04 1.67 1.37 2dmxA12 ARG 36 HG3 -0.22 -0.04 -0.01 -0.04 1.67 1.37 2dmxA12 ARG 36 HD2 -1.06 0.03 -0.15 -0.04 3.22 2.00 2dmxA12 ARG 36 HD3 -0.88 -0.00 -0.40 -0.04 3.22 1.90 2dmxA12 TRP 37 H 0.22 0.77 -0.01 -0.55 7.97 8.41 2dmxA12 TRP 37 HA 0.05 0.07 0.53 -0.75 4.62 4.52 2dmxA12 TRP 37 HB2 0.07 0.06 -0.04 -0.04 3.23 3.28 2dmxA12 TRP 37 HB3 0.07 -0.02 0.15 -0.04 3.23 3.39 2dmxA12 TRP 37 HD1 0.01 0.01 -0.02 -0.04 7.22 7.18 2dmxA12 TRP 37 HE1 0.01 0.06 -0.00 -0.04 10.20 10.23 2dmxA12 TRP 37 HE3 0.03 0.01 0.04 -0.04 7.59 7.63 2dmxA12 TRP 37 HZ2 0.01 0.01 -0.02 -0.04 7.44 7.40 2dmxA12 TRP 37 HZ3 0.02 -0.06 -0.05 -0.04 7.13 7.00 2dmxA12 TRP 37 HH2 0.01 -0.03 -0.03 -0.04 7.19 7.10 2dmxA12 HIS 38 H 0.24 0.25 -1.18 -0.55 8.41 7.18 2dmxA12 HIS 38 HA 0.12 0.06 0.45 -0.75 4.63 4.50 2dmxA12 HIS 38 HB2 0.08 0.13 0.30 -0.04 3.26 3.73 2dmxA12 HIS 38 HB3 0.02 -0.13 0.10 -0.04 3.20 3.15 2dmxA12 HIS 38 HD2 -0.02 0.08 -0.03 -0.04 6.97 6.95 2dmxA12 HIS 38 HE1 -0.08 -0.01 0.04 -0.04 7.75 7.66 2dmxA12 PRO 39 HA 0.03 0.22 0.58 -0.51 4.44 4.76 2dmxA12 PRO 39 HB2 -0.07 -0.04 -0.00 -0.04 2.28 2.13 2dmxA12 PRO 39 HB3 -0.07 0.23 0.19 -0.04 2.02 2.33 2dmxA12 PRO 39 HG2 -0.38 -0.08 0.14 -0.04 2.03 1.68 2dmxA12 PRO 39 HG3 -0.32 0.03 0.11 -0.04 2.03 1.80 2dmxA12 PRO 39 HD2 -1.59 0.07 0.25 -0.04 3.68 2.37 2dmxA12 PRO 39 HD3 -0.35 0.24 0.17 -0.04 3.65 3.68 2dmxA12 ASP 40 H 0.15 0.13 -0.01 -0.55 8.40 8.12 2dmxA12 ASP 40 HA 0.07 0.08 0.33 -0.75 4.63 4.35 2dmxA12 ASP 40 HB2 0.24 -0.03 0.09 -0.04 2.71 2.98 2dmxA12 ASP 40 HB3 0.16 0.02 0.00 -0.04 2.70 2.84 2dmxA12 LYS 41 H 0.26 0.05 -0.46 -0.55 8.42 7.72 2dmxA12 LYS 41 HA 0.00 0.01 0.41 -0.75 4.32 4.00 2dmxA12 LYS 41 HB2 0.08 0.19 0.06 -0.04 1.87 2.15 2dmxA12 LYS 41 HB3 -0.01 -0.01 0.05 -0.04 1.79 1.78 2dmxA12 LYS 41 HG2 -0.05 0.04 0.04 -0.04 1.46 1.44 2dmxA12 LYS 41 HG3 -0.06 -0.06 0.01 -0.04 1.46 1.31 2dmxA12 LYS 41 HD2 -0.10 -0.20 -0.02 -0.04 1.69 1.34 2dmxA12 LYS 41 HD3 -0.19 0.15 0.10 -0.04 1.68 1.70 2dmxA12 LYS 41 HE2 -0.56 -0.03 -0.01 -0.04 2.99 2.35 2dmxA12 LYS 41 HE3 -0.19 0.00 -0.01 -0.04 2.99 2.76 2dmxA12 ASN 42 H 0.07 0.19 -0.65 -0.55 8.53 7.60 2dmxA12 ASN 42 HA 0.01 0.10 0.90 -0.75 4.76 5.01 2dmxA12 ASN 42 HB2 0.06 0.12 0.25 -0.04 2.88 3.28 2dmxA12 ASN 42 HB3 0.04 -0.22 0.06 -0.04 2.79 2.63 2dmxA12 ASN 42 HD21 0.09 0.42 -0.07 -0.04 7.03 7.43 2dmxA12 ASN 42 HD22 -0.05 0.13 0.05 -0.04 7.74 7.82 2dmxA12 PRO 43 HA 0.01 0.12 0.35 -0.51 4.44 4.41 2dmxA12 PRO 43 HB2 0.00 -0.01 -0.03 -0.04 2.28 2.21 2dmxA12 PRO 43 HB3 0.00 0.06 0.05 -0.04 2.02 2.09 2dmxA12 PRO 43 HG2 0.00 -0.14 0.15 -0.04 2.03 1.99 2dmxA12 PRO 43 HG3 -0.00 0.06 0.08 -0.04 2.03 2.13 2dmxA12 PRO 43 HD2 -0.00 0.05 0.28 -0.04 3.68 3.97 2dmxA12 PRO 43 HD3 0.00 0.35 0.01 -0.04 3.65 3.97 2dmxA12 ASP 44 H 0.01 0.14 -0.02 -0.55 8.40 7.98 2dmxA12 ASP 44 HA 0.01 0.04 0.36 -0.75 4.63 4.29 2dmxA12 ASP 44 HB2 0.01 -0.00 0.12 -0.04 2.71 2.80 2dmxA12 ASP 44 HB3 0.02 0.01 -0.03 -0.04 2.70 2.65 2dmxA12 ASN 45 H 0.03 0.13 -0.27 -0.55 8.53 7.87 2dmxA12 ASN 45 HA 0.03 0.11 0.94 -0.75 4.76 5.09 2dmxA12 ASN 45 HB2 0.07 -0.15 -0.02 -0.04 2.88 2.74 2dmxA12 ASN 45 HB3 0.05 0.03 -0.06 -0.04 2.79 2.77 2dmxA12 ASN 45 HD21 0.15 -0.15 -0.08 -0.04 7.03 6.92 2dmxA12 ASN 45 HD22 0.20 0.11 -0.02 -0.04 7.74 7.99 2dmxA12 LYS 46 H 0.02 0.11 0.09 -0.55 8.42 8.08 2dmxA12 LYS 46 HA 0.02 0.42 0.84 -0.75 4.32 4.84 2dmxA12 LYS 46 HB2 0.01 -0.08 0.18 -0.04 1.87 1.94 2dmxA12 LYS 46 HB3 -0.00 -0.06 -0.01 -0.04 1.79 1.68 2dmxA12 LYS 46 HG2 0.00 -0.11 -0.03 -0.04 1.46 1.29 2dmxA12 LYS 46 HG3 0.01 0.37 -0.03 -0.04 1.46 1.77 2dmxA12 LYS 46 HD2 0.01 -0.01 0.09 -0.04 1.69 1.73 2dmxA12 LYS 46 HD3 0.02 -0.10 -0.20 -0.04 1.68 1.36 2dmxA12 LYS 46 HE2 0.01 -0.15 0.05 -0.04 2.99 2.85 2dmxA12 LYS 46 HE3 0.01 -0.08 0.02 -0.04 2.99 2.90 2dmxA12 GLU 47 H 0.01 0.12 0.14 -0.55 8.60 8.33 2dmxA12 GLU 47 HA -0.01 0.10 0.41 -0.75 4.29 4.03 2dmxA12 GLU 47 HB2 0.00 0.04 0.18 -0.04 2.09 2.27 2dmxA12 GLU 47 HB3 0.01 -0.06 0.14 -0.04 1.99 2.04 2dmxA12 GLU 47 HG2 0.00 0.03 0.01 -0.04 2.34 2.34 2dmxA12 GLU 47 HG3 -0.00 -0.01 -0.07 -0.04 2.34 2.22 2dmxA12 GLU 48 H 0.03 0.07 -0.10 -0.55 8.60 8.06 2dmxA12 GLU 48 HA 0.01 0.03 0.30 -0.75 4.29 3.89 2dmxA12 GLU 48 HB2 0.04 -0.00 0.07 -0.04 2.09 2.16 2dmxA12 GLU 48 HB3 0.08 -0.03 -0.04 -0.04 1.99 1.96 2dmxA12 GLU 48 HG2 0.14 0.08 -0.22 -0.04 2.34 2.30 2dmxA12 GLU 48 HG3 0.02 -0.02 -0.05 -0.04 2.34 2.25 2dmxA12 ALA 49 H 0.10 0.10 -0.53 -0.55 8.40 7.53 2dmxA12 ALA 49 HA 0.33 -0.04 0.34 -0.75 4.34 4.22 2dmxA12 ALA 49 HB3 0.19 0.06 -0.10 -0.04 1.41 1.52 2dmxA12 GLU 50 H 0.03 0.43 -0.15 -0.55 8.60 8.36 2dmxA12 GLU 50 HA -0.02 -0.01 0.42 -0.75 4.29 3.93 2dmxA12 GLU 50 HB2 -0.04 0.04 0.24 -0.04 2.09 2.29 2dmxA12 GLU 50 HB3 -0.01 -0.05 0.18 -0.04 1.99 2.07 2dmxA12 GLU 50 HG2 -0.02 -0.04 -0.06 -0.04 2.34 2.18 2dmxA12 GLU 50 HG3 -0.14 -0.01 0.08 -0.04 2.34 2.23 2dmxA12 LYS 51 H 0.00 0.42 -0.08 -0.55 8.42 8.21 2dmxA12 LYS 51 HA 0.00 -0.04 0.36 -0.75 4.32 3.89 2dmxA12 LYS 51 HB2 -0.02 -0.05 0.11 -0.04 1.87 1.86 2dmxA12 LYS 51 HB3 -0.06 0.25 0.18 -0.04 1.79 2.13 2dmxA12 LYS 51 HG2 -0.07 -0.01 -0.02 -0.04 1.46 1.33 2dmxA12 LYS 51 HG3 -0.10 0.01 -0.30 -0.04 1.46 1.02 2dmxA12 LYS 51 HD2 -0.03 -0.07 0.02 -0.04 1.69 1.56 2dmxA12 LYS 51 HD3 -0.02 -0.01 0.03 -0.04 1.68 1.64 2dmxA12 LYS 51 HE2 -0.06 0.01 -0.04 -0.04 2.99 2.86 2dmxA12 LYS 51 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.89 2dmxA12 LYS 52 H -0.10 0.40 -0.14 -0.55 8.42 8.02 2dmxA12 LYS 52 HA -0.28 -0.08 0.41 -0.75 4.32 3.61 2dmxA12 LYS 52 HB2 -0.16 0.34 0.20 -0.04 1.87 2.21 2dmxA12 LYS 52 HB3 -1.01 -0.06 0.06 -0.04 1.79 0.74 2dmxA12 LYS 52 HG2 -0.44 -0.02 0.09 -0.04 1.46 1.05 2dmxA12 LYS 52 HG3 -1.11 0.02 0.04 -0.04 1.46 0.36 2dmxA12 LYS 52 HD2 -2.16 0.04 0.02 -0.04 1.69 -0.46 2dmxA12 LYS 52 HD3 -0.73 -0.07 0.04 -0.04 1.68 0.88 2dmxA12 LYS 52 HE2 -0.69 0.00 -0.03 -0.04 2.99 2.23 2dmxA12 LYS 52 HE3 -0.49 -0.00 -0.01 -0.04 2.99 2.44 2dmxA12 PHE 53 H 0.16 0.63 -0.15 -0.55 8.34 8.43 2dmxA12 PHE 53 HA 0.05 -0.03 0.35 -0.75 4.62 4.24 2dmxA12 PHE 53 HB2 0.01 0.14 0.09 -0.04 3.15 3.36 2dmxA12 PHE 53 HB3 -0.02 0.13 0.18 -0.04 3.06 3.31 2dmxA12 PHE 53 HD2 0.04 0.18 -0.10 -0.04 7.28 7.36 2dmxA12 PHE 53 HE2 0.08 -0.03 -0.08 -0.04 7.38 7.31 2dmxA12 PHE 53 HZ 0.07 -0.03 -0.03 -0.04 7.32 7.30 2dmxA12 LYS 54 H 0.12 0.57 -0.21 -0.55 8.42 8.34 2dmxA12 LYS 54 HA 0.08 0.01 0.51 -0.75 4.32 4.17 2dmxA12 LYS 54 HB2 0.09 -0.02 0.09 -0.04 1.87 1.99 2dmxA12 LYS 54 HB3 0.03 0.20 0.18 -0.04 1.79 2.15 2dmxA12 LYS 54 HG2 0.02 -0.02 -0.01 -0.04 1.46 1.41 2dmxA12 LYS 54 HG3 0.01 -0.06 -0.10 -0.04 1.46 1.27 2dmxA12 LYS 54 HD2 0.08 0.02 0.02 -0.04 1.69 1.77 2dmxA12 LYS 54 HD3 0.03 -0.02 0.01 -0.04 1.68 1.66 2dmxA12 LYS 54 HE2 0.03 -0.03 0.19 -0.04 2.99 3.13 2dmxA12 LYS 54 HE3 0.07 0.01 0.02 -0.04 2.99 3.05 2dmxA12 LEU 55 H -0.04 0.50 -0.05 -0.55 8.37 8.23 2dmxA12 LEU 55 HA -0.03 -0.00 0.49 -0.75 4.35 4.05 2dmxA12 LEU 55 HB2 -0.13 0.17 0.23 -0.04 1.64 1.87 2dmxA12 LEU 55 HB3 -0.06 -0.05 -0.01 -0.04 1.64 1.47 2dmxA12 LEU 55 HG -0.06 0.03 -0.00 -0.04 1.64 1.57 2dmxA12 LEU 55 HD13 -0.14 -0.00 -0.05 -0.04 0.93 0.69 2dmxA12 LEU 55 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.82 2dmxA12 VAL 56 H -0.08 0.81 0.03 -0.55 8.24 8.44 2dmxA12 VAL 56 HA 0.01 -0.01 0.30 -0.75 4.13 3.67 2dmxA12 VAL 56 HB -0.01 0.08 0.01 -0.04 2.12 2.16 2dmxA12 VAL 56 HG13 -0.16 0.03 -0.03 -0.04 0.97 0.78 2dmxA12 VAL 56 HG23 0.09 -0.02 -0.03 -0.04 0.95 0.95 2dmxA12 SER 57 H -0.09 0.42 -0.38 -0.55 8.46 7.87 2dmxA12 SER 57 HA 0.11 0.02 0.41 -0.75 4.49 4.28 2dmxA12 SER 57 HB2 -0.04 0.06 0.13 -0.04 3.95 4.06 2dmxA12 SER 57 HB3 0.01 -0.08 0.04 -0.04 3.93 3.86 2dmxA12 GLU 58 H -0.06 0.55 -0.14 -0.55 8.60 8.40 2dmxA12 GLU 58 HA -0.13 0.01 0.45 -0.75 4.29 3.87 2dmxA12 GLU 58 HB2 -0.06 0.12 0.18 -0.04 2.09 2.29 2dmxA12 GLU 58 HB3 -0.10 0.02 0.21 -0.04 1.99 2.09 2dmxA12 GLU 58 HG2 -0.08 -0.00 -0.01 -0.04 2.34 2.21 2dmxA12 GLU 58 HG3 -0.21 -0.08 -0.08 -0.04 2.34 1.93 2dmxA12 ALA 59 H -0.15 0.82 0.03 -0.55 8.40 8.55 2dmxA12 ALA 59 HA -0.73 -0.04 0.37 -0.75 4.34 3.18 2dmxA12 ALA 59 HB3 -0.11 0.03 0.03 -0.04 1.41 1.31 2dmxA12 TYR 60 H -0.04 0.57 -0.30 -0.55 8.29 7.97 2dmxA12 TYR 60 HA -0.18 -0.04 0.28 -0.75 4.56 3.86 2dmxA12 TYR 60 HB2 -0.22 0.03 0.13 -0.04 3.06 2.96 2dmxA12 TYR 60 HB3 -0.43 0.20 0.16 -0.04 2.98 2.88 2dmxA12 TYR 60 HD2 -0.60 0.01 -0.00 -0.04 7.15 6.52 2dmxA12 TYR 60 HE2 -0.26 -0.03 -0.03 -0.04 6.85 6.49 2dmxA12 GLU 61 H -0.33 0.42 -0.44 -0.55 8.60 7.70 2dmxA12 GLU 61 HA -0.64 0.01 0.55 -0.75 4.29 3.46 2dmxA12 GLU 61 HB2 -0.28 0.19 0.18 -0.04 2.09 2.14 2dmxA12 GLU 61 HB3 -0.28 -0.08 0.01 -0.04 1.99 1.60 2dmxA12 GLU 61 HG2 -0.51 -0.06 0.02 -0.04 2.34 1.75 2dmxA12 GLU 61 HG3 -0.36 0.19 0.07 -0.04 2.34 2.21 2dmxA12 VAL 62 H -0.37 0.55 0.06 -0.55 8.24 7.93 2dmxA12 VAL 62 HA -0.26 -0.07 0.29 -0.75 4.13 3.33 2dmxA12 VAL 62 HB -0.75 0.08 0.15 -0.04 2.12 1.56 2dmxA12 VAL 62 HG13 -0.44 -0.03 -0.14 -0.04 0.97 0.32 2dmxA12 VAL 62 HG23 -0.61 0.03 -0.04 -0.04 0.95 0.30 2dmxA12 LEU 63 H -0.32 0.50 -0.50 -0.55 8.37 7.51 2dmxA12 LEU 63 HA -0.17 0.04 0.64 -0.75 4.35 4.10 2dmxA12 LEU 63 HB2 -0.20 0.07 -0.01 -0.04 1.64 1.46 2dmxA12 LEU 63 HB3 -0.21 -0.01 -0.07 -0.04 1.64 1.31 2dmxA12 LEU 63 HG -0.43 0.03 -0.13 -0.04 1.64 1.07 2dmxA12 LEU 63 HD13 -0.42 -0.03 -0.22 -0.04 0.93 0.22 2dmxA12 LEU 63 HD23 -0.93 -0.03 -0.09 -0.04 0.89 -0.20 2dmxA12 SER 64 H -0.25 0.44 0.04 -0.55 8.46 8.13 2dmxA12 SER 64 HA -0.09 -0.06 0.39 -0.75 4.49 3.98 2dmxA12 SER 64 HB2 -0.52 0.18 0.22 -0.04 3.95 3.80 2dmxA12 SER 64 HB3 -0.46 -0.08 0.25 -0.04 3.93 3.59 2dmxA12 ASP 65 H -0.20 0.68 -0.17 -0.55 8.40 8.16 2dmxA12 ASP 65 HA -0.09 0.02 0.46 -0.75 4.63 4.27 2dmxA12 ASP 65 HB2 -0.13 0.13 0.02 -0.04 2.71 2.70 2dmxA12 ASP 65 HB3 -0.08 -0.30 0.12 -0.04 2.70 2.40 2dmxA12 SER 66 H -0.04 0.07 0.23 -0.55 8.46 8.17 2dmxA12 SER 66 HA -0.01 0.28 0.73 -0.75 4.49 4.73 2dmxA12 SER 66 HB2 -0.02 -0.06 0.20 -0.04 3.95 4.03 2dmxA12 SER 66 HB3 -0.00 0.01 0.04 -0.04 3.93 3.94 2dmxA12 LYS 67 H -0.02 0.05 0.13 -0.55 8.42 8.01 2dmxA12 LYS 67 HA 0.00 0.13 0.53 -0.75 4.32 4.23 2dmxA12 LYS 67 HB2 -0.00 0.05 0.04 -0.04 1.87 1.92 2dmxA12 LYS 67 HB3 -0.01 0.02 0.13 -0.04 1.79 1.89 2dmxA12 LYS 67 HG2 -0.03 -0.15 0.18 -0.04 1.46 1.42 2dmxA12 LYS 67 HG3 -0.03 0.10 0.00 -0.04 1.46 1.50 2dmxA12 LYS 67 HD2 -0.02 -0.02 0.08 -0.04 1.69 1.70 2dmxA12 LYS 67 HD3 -0.03 0.06 0.08 -0.04 1.68 1.75 2dmxA12 LYS 67 HE2 -0.01 -0.03 0.00 -0.04 2.99 2.92 2dmxA12 LYS 67 HE3 -0.01 -0.04 0.06 -0.04 2.99 2.95 2dmxA12 LYS 68 H -0.04 0.02 -0.10 -0.55 8.42 7.75 2dmxA12 LYS 68 HA -0.00 0.03 0.39 -0.75 4.32 3.97 2dmxA12 LYS 68 HB2 -0.11 0.20 0.08 -0.04 1.87 2.01 2dmxA12 LYS 68 HB3 -0.10 -0.02 0.08 -0.04 1.79 1.71 2dmxA12 LYS 68 HG2 -0.05 -0.00 0.03 -0.04 1.46 1.39 2dmxA12 LYS 68 HG3 -0.08 -0.10 0.05 -0.04 1.46 1.29 2dmxA12 LYS 68 HD2 -0.10 0.04 -0.03 -0.04 1.69 1.56 2dmxA12 LYS 68 HD3 -0.16 0.01 -0.19 -0.04 1.68 1.31 2dmxA12 LYS 68 HE2 -0.09 -0.02 0.01 -0.04 2.99 2.86 2dmxA12 LYS 68 HE3 -0.06 0.05 0.01 -0.04 2.99 2.95 2dmxA12 ARG 69 H -0.03 0.12 -0.37 -0.55 8.46 7.63 2dmxA12 ARG 69 HA 0.04 -0.01 0.41 -0.75 4.34 4.03 2dmxA12 ARG 69 HB2 -0.04 0.28 0.34 -0.04 1.90 2.44 2dmxA12 ARG 69 HB3 0.02 -0.01 0.22 -0.04 1.80 1.98 2dmxA12 ARG 69 HG2 0.11 -0.07 -0.14 -0.04 1.67 1.52 2dmxA12 ARG 69 HG3 0.16 -0.16 -0.01 -0.04 1.67 1.62 2dmxA12 ARG 69 HD2 0.04 -0.14 0.04 -0.04 3.22 3.12 2dmxA12 ARG 69 HD3 0.04 0.24 0.07 -0.04 3.22 3.53 2dmxA12 SER 70 H 0.04 0.44 -0.14 -0.55 8.46 8.25 2dmxA12 SER 70 HA 0.07 -0.01 0.36 -0.75 4.49 4.16 2dmxA12 SER 70 HB2 0.03 0.10 0.21 -0.04 3.95 4.25 2dmxA12 SER 70 HB3 0.03 -0.00 0.20 -0.04 3.93 4.11 2dmxA12 LEU 71 H 0.05 0.60 -0.20 -0.55 8.37 8.27 2dmxA12 LEU 71 HA 0.05 -0.03 0.37 -0.75 4.35 3.98 2dmxA12 LEU 71 HB2 0.06 0.23 0.20 -0.04 1.64 2.09 2dmxA12 LEU 71 HB3 0.07 -0.09 -0.05 -0.04 1.64 1.53 2dmxA12 LEU 71 HG 0.03 0.03 0.08 -0.04 1.64 1.74 2dmxA12 LEU 71 HD13 0.03 -0.04 -0.06 -0.04 0.93 0.81 2dmxA12 LEU 71 HD23 0.03 -0.03 0.02 -0.04 0.89 0.87 2dmxA12 TYR 72 H 0.20 0.63 -0.14 -0.55 8.29 8.42 2dmxA12 TYR 72 HA 0.07 -0.08 0.33 -0.75 4.56 4.13 2dmxA12 TYR 72 HB2 0.11 0.07 0.14 -0.04 3.06 3.33 2dmxA12 TYR 72 HB3 0.10 0.22 0.16 -0.04 2.98 3.42 2dmxA12 TYR 72 HD2 0.16 0.05 -0.00 -0.04 7.15 7.32 2dmxA12 TYR 72 HE2 0.04 -0.00 0.01 -0.04 6.85 6.86 2dmxA12 ASP 73 H 0.13 0.48 -0.34 -0.55 8.40 8.13 2dmxA12 ASP 73 HA -0.13 -0.06 0.49 -0.75 4.63 4.18 2dmxA12 ASP 73 HB2 0.11 -0.01 0.09 -0.04 2.71 2.86 2dmxA12 ASP 73 HB3 0.04 0.13 0.12 -0.04 2.70 2.95 2dmxA12 ARG 74 H 0.02 0.60 0.06 -0.55 8.46 8.59 2dmxA12 ARG 74 HA -0.00 -0.05 0.32 -0.75 4.34 3.86 2dmxA12 ARG 74 HB2 0.02 0.11 0.20 -0.04 1.90 2.19 2dmxA12 ARG 74 HB3 0.01 -0.06 0.02 -0.04 1.80 1.72 2dmxA12 ARG 74 HG2 0.02 -0.04 0.02 -0.04 1.67 1.62 2dmxA12 ARG 74 HG3 0.03 0.09 -0.22 -0.04 1.67 1.54 2dmxA12 ARG 74 HD2 0.02 -0.05 -0.07 -0.04 3.22 3.07 2dmxA12 ARG 74 HD3 0.02 -0.03 -0.01 -0.04 3.22 3.16 2dmxA12 ALA 75 H -0.02 0.39 -0.30 -0.55 8.40 7.93 2dmxA12 ALA 75 HA -0.01 0.01 0.45 -0.75 4.34 4.04 2dmxA12 ALA 75 HB3 -0.01 -0.02 0.06 -0.04 1.41 1.40 2dmxA12 GLY 76 H -0.18 0.32 0.05 -0.55 8.43 8.08 2dmxA12 GLY 76 HA2 -0.20 -0.08 0.36 -0.51 4.01 3.57 2dmxA12 GLY 76 HA3 -0.11 0.09 0.35 -0.51 4.01 3.84 2dmxA12 CYS 77 H -0.06 0.10 0.18 -0.55 8.50 8.17 2dmxA12 CYS 77 HA -0.03 -0.02 0.34 -0.75 4.58 4.12 2dmxA12 CYS 77 HB2 -0.02 0.34 -0.12 -0.04 2.97 3.13 2dmxA12 CYS 77 HB3 -0.01 -0.05 0.21 -0.04 2.97 3.08 2dmxA12 ASP 78 H -0.05 -0.02 -0.27 -0.55 8.40 7.50 2dmxA12 ASP 78 HA -0.04 -0.03 0.17 -0.75 4.63 3.98 2dmxA12 ASP 78 HB2 -0.01 -0.08 -0.25 -0.04 2.71 2.33 2dmxA12 ASP 78 HB3 0.01 0.17 0.20 -0.04 2.70 3.04 2dmxA12 SER 79 H -0.05 0.03 -0.44 -0.55 8.46 7.46 2dmxA12 SER 79 HA 0.06 0.05 0.32 -0.75 4.49 4.17 2dmxA12 SER 79 HB2 0.04 -0.05 -0.17 -0.04 3.95 3.73 2dmxA12 SER 79 HB3 -0.02 0.39 -0.18 -0.04 3.93 4.09 2dmxA12 TRP 80 H 0.25 0.17 0.18 -0.55 7.97 8.02 2dmxA12 TRP 80 HA -0.01 0.02 0.35 -0.75 4.62 4.23 2dmxA12 TRP 80 HB2 -0.01 0.04 0.18 -0.04 3.23 3.40 2dmxA12 TRP 80 HB3 -0.00 -0.00 0.07 -0.04 3.23 3.26 2dmxA12 TRP 80 HD1 -0.01 0.03 0.05 -0.04 7.22 7.25 2dmxA12 TRP 80 HE1 -0.00 -0.02 0.01 -0.04 10.20 10.15 2dmxA12 TRP 80 HE3 0.00 0.04 -0.35 -0.04 7.59 7.24 2dmxA12 TRP 80 HZ2 -0.00 -0.01 -0.01 -0.04 7.44 7.37 2dmxA12 TRP 80 HZ3 0.00 -0.00 -0.05 -0.04 7.13 7.04 2dmxA12 TRP 80 HH2 -0.00 -0.01 -0.02 -0.04 7.19 7.12 2dmxA12 ARG 81 H 0.29 0.11 -0.19 -0.55 8.46 8.12 2dmxA12 ARG 81 HA 0.14 0.13 0.69 -0.75 4.34 4.55 2dmxA12 ARG 81 HB2 0.21 0.06 -0.04 -0.04 1.90 2.10 2dmxA12 ARG 81 HB3 0.53 0.05 -0.14 -0.04 1.80 2.19 2dmxA12 ARG 81 HG2 0.33 -0.11 0.00 -0.04 1.67 1.85 2dmxA12 ARG 81 HG3 0.16 0.04 0.08 -0.04 1.67 1.91 2dmxA12 ARG 81 HD2 0.32 0.01 -0.06 -0.04 3.22 3.44 2dmxA12 ARG 81 HD3 0.04 -0.03 -0.03 -0.04 3.22 3.16 2dmxA12 ALA 82 H 0.12 0.16 0.05 -0.55 8.40 8.18 2dmxA12 ALA 82 HA 0.08 0.16 0.80 -0.75 4.34 4.64 2dmxA12 ALA 82 HB3 0.10 -0.00 0.01 -0.04 1.41 1.48 2dmxA12 GLY 83 H 0.06 0.08 0.07 -0.55 8.43 8.10 2dmxA12 GLY 83 HA2 0.05 -0.04 0.30 -0.51 4.01 3.81 2dmxA12 GLY 83 HA3 0.07 0.20 0.67 -0.51 4.01 4.43 2dmxA12 GLY 84 H 0.03 0.15 0.02 -0.55 8.43 8.08 2dmxA12 GLY 84 HA2 0.03 0.17 0.34 -0.51 4.01 4.05 2dmxA12 GLY 84 HA3 0.02 -0.01 0.31 -0.51 4.01 3.83 2dmxA12 GLY 85 H 0.01 0.13 0.07 -0.55 8.43 8.10 2dmxA12 GLY 85 HA2 0.01 0.03 0.36 -0.51 4.01 3.89 2dmxA12 GLY 85 HA3 0.01 -0.00 0.36 -0.51 4.01 3.87 2dmxA12 ALA 86 H 0.00 0.19 0.23 -0.55 8.40 8.27 2dmxA12 ALA 86 HA 0.00 0.05 0.60 -0.75 4.34 4.24 2dmxA12 ALA 86 HB3 -0.00 0.01 -0.10 -0.04 1.41 1.29 2dmxA12 SER 87 H -0.00 0.13 0.07 -0.55 8.46 8.11 2dmxA12 SER 87 HA -0.02 0.03 0.33 -0.75 4.49 4.08 2dmxA12 SER 87 HB2 -0.01 0.02 0.13 -0.04 3.95 4.05 2dmxA12 SER 87 HB3 -0.02 -0.08 0.12 -0.04 3.93 3.92 2dmxA12 GLY 88 H -0.01 -0.01 -0.13 -0.55 8.43 7.73 2dmxA12 GLY 88 HA2 -0.03 0.04 0.37 -0.51 4.01 3.88 2dmxA12 GLY 88 HA3 -0.02 -0.02 0.23 -0.51 4.01 3.69 2dmxA12 PRO 89 HA -0.02 0.03 0.47 -0.51 4.44 4.41 2dmxA12 PRO 89 HB2 -0.02 -0.04 0.04 -0.04 2.28 2.21 2dmxA12 PRO 89 HB3 -0.03 -0.04 0.17 -0.04 2.02 2.08 2dmxA12 PRO 89 HG2 -0.03 0.25 0.12 -0.04 2.03 2.34 2dmxA12 PRO 89 HG3 -0.04 -0.05 0.13 -0.04 2.03 2.02 2dmxA12 PRO 89 HD2 -0.03 0.01 0.20 -0.04 3.68 3.82 2dmxA12 PRO 89 HD3 -0.04 0.21 0.25 -0.04 3.65 4.03 2dmxA12 SER 90 H -0.01 0.08 0.15 -0.55 8.46 8.13 2dmxA12 SER 90 HA -0.01 0.06 0.32 -0.75 4.49 4.10 2dmxA12 SER 90 HB2 -0.01 0.01 0.15 -0.04 3.95 4.07 2dmxA12 SER 90 HB3 -0.01 -0.10 0.15 -0.04 3.93 3.93 2dmxA12 SER 91 H -0.01 -0.03 -0.18 -0.55 8.46 7.70 2dmxA12 SER 91 HA -0.01 0.10 0.64 -0.75 4.49 4.46 2dmxA12 SER 91 HB2 -0.01 -0.05 0.08 -0.04 3.95 3.92 2dmxA12 SER 91 HB3 -0.01 0.03 -0.02 -0.04 3.93 3.89 2dmxA12 GLY 92 H -0.01 0.23 0.09 -0.55 8.43 8.19 2dmxA12 GLY 92 HA2 -0.02 0.14 0.43 -0.51 4.01 4.06 2dmxA12 GLY 92 HA3 -0.01 0.12 0.12 -0.51 4.01 3.73