============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TRP 8 1.040 0.429 -4.162 -8.661 -99.200 -91.000 TRP6 8 1.020 0.543 -6.311 -7.694 -99.200 -91.000 TYR 9 0.840 5.612 -9.286 -4.684 -99.200 -91.000 HIS 10 0.900 8.416 -1.515 -5.567 -99.200 -91.000 HIS 12 0.900 14.938 -8.550 -1.508 -99.200 -91.000 TRP 29 1.040 -5.879 9.649 -6.280 -99.200 -91.000 TRP6 29 1.020 -6.597 9.850 -4.042 -99.200 -91.000 PHE 31 1.000 -1.573 -0.044 -7.270 -99.200 -91.000 PHE 43 1.000 2.265 -11.956 0.373 -99.200 -91.000 HIS 64 0.900 2.800 2.917 5.646 -99.200 -91.000 TYR 74 0.840 -2.222 -13.106 -0.825 -99.200 -91.000 PHE 82 1.000 -10.358 -9.362 -2.523 -99.200 -91.000 HIS 91 0.900 -13.352 -6.298 -5.145 -99.200 -91.000 PHE 92 1.000 -9.741 -3.716 -1.346 -99.200 -91.000 PHE 104 1.000 -14.231 6.002 1.465 -99.200 -91.000 TYR 106 0.840 -10.497 7.554 -3.755 -99.200 -91.000 TYR 111 0.840 7.437 4.280 -6.313 -99.200 -91.000 TYR 112 0.840 4.914 0.664 -12.823 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rmxA12 GLY 1 HA2 -0.02 -0.08 0.13 -0.51 4.01 3.52 2rmxA12 GLY 1 HA3 -0.02 -0.07 0.19 -0.51 4.01 3.59 2rmxA12 SER 2 H -0.02 0.00 0.06 -0.55 8.46 7.95 2rmxA12 SER 2 HA -0.02 0.01 0.35 -0.75 4.49 4.08 2rmxA12 SER 2 HB2 -0.02 0.00 0.09 -0.04 3.95 3.98 2rmxA12 SER 2 HB3 -0.02 -0.02 0.14 -0.04 3.93 3.98 2rmxA12 SER 3 H -0.02 -0.00 0.15 -0.55 8.46 8.04 2rmxA12 SER 3 HA -0.03 0.07 0.40 -0.75 4.49 4.18 2rmxA12 SER 3 HB2 -0.02 -0.02 0.07 -0.04 3.95 3.94 2rmxA12 SER 3 HB3 -0.02 -0.01 0.15 -0.04 3.93 4.01 2rmxA12 GLY 4 H -0.04 0.07 0.08 -0.55 8.43 8.00 2rmxA12 GLY 4 HA2 -0.05 -0.11 0.37 -0.51 4.01 3.71 2rmxA12 GLY 4 HA3 -0.05 0.21 0.72 -0.51 4.01 4.38 2rmxA12 SER 5 H -0.07 0.11 0.16 -0.55 8.46 8.11 2rmxA12 SER 5 HA -0.13 0.25 0.98 -0.75 4.49 4.83 2rmxA12 SER 5 HB2 -0.12 0.09 0.05 -0.04 3.95 3.93 2rmxA12 SER 5 HB3 -0.08 -0.00 -0.00 -0.04 3.93 3.81 2rmxA12 SER 6 H -0.25 0.20 0.18 -0.55 8.46 8.05 2rmxA12 SER 6 HA -0.14 0.13 0.89 -0.75 4.49 4.62 2rmxA12 SER 6 HB2 -0.14 0.04 -0.01 -0.04 3.95 3.80 2rmxA12 SER 6 HB3 -0.27 0.03 0.09 -0.04 3.93 3.73 2rmxA12 GLY 7 H -0.16 0.09 0.12 -0.55 8.43 7.93 2rmxA12 GLY 7 HA2 -0.24 0.25 0.70 -0.51 4.01 4.21 2rmxA12 GLY 7 HA3 -0.53 -0.08 0.39 -0.51 4.01 3.28 2rmxA12 TRP 8 H -1.12 0.11 0.10 -0.55 7.97 6.51 2rmxA12 TRP 8 HA -0.01 0.35 0.84 -0.75 4.62 5.04 2rmxA12 TRP 8 HB2 0.00 -0.20 0.28 -0.04 3.23 3.27 2rmxA12 TRP 8 HB3 -0.24 0.07 0.08 -0.04 3.23 3.11 2rmxA12 TRP 8 HD1 0.34 0.11 -0.05 -0.04 7.22 7.59 2rmxA12 TRP 8 HE1 0.29 0.06 -0.04 -0.04 10.20 10.47 2rmxA12 TRP 8 HE3 0.26 0.07 -0.63 -0.04 7.59 7.24 2rmxA12 TRP 8 HZ2 0.13 -0.02 -0.11 -0.04 7.44 7.40 2rmxA12 TRP 8 HZ3 0.34 -0.01 -0.10 -0.04 7.13 7.32 2rmxA12 TRP 8 HH2 0.10 -0.17 -0.17 -0.04 7.19 6.90 2rmxA12 TYR 9 H 0.11 0.05 -0.24 -0.55 8.29 7.66 2rmxA12 TYR 9 HA 0.39 0.20 0.79 -0.75 4.56 5.18 2rmxA12 TYR 9 HB2 0.09 -0.10 0.03 -0.04 3.06 3.03 2rmxA12 TYR 9 HB3 0.02 0.06 0.06 -0.04 2.98 3.08 2rmxA12 TYR 9 HD2 0.33 0.01 -0.20 -0.04 7.15 7.25 2rmxA12 TYR 9 HE2 0.21 0.01 -0.08 -0.04 6.85 6.94 2rmxA12 HIS 10 H 0.06 0.41 0.24 -0.55 8.41 8.57 2rmxA12 HIS 10 HA 0.05 0.17 0.74 -0.75 4.63 4.85 2rmxA12 HIS 10 HB2 -0.03 -0.07 0.12 -0.04 3.26 3.23 2rmxA12 HIS 10 HB3 0.02 0.03 -0.08 -0.04 3.20 3.13 2rmxA12 HIS 10 HD2 0.10 0.29 0.03 -0.04 6.97 7.35 2rmxA12 HIS 10 HE1 0.18 -0.03 -0.15 -0.04 7.75 7.70 2rmxA12 GLY 11 H -0.12 0.06 0.14 -0.55 8.43 7.97 2rmxA12 GLY 11 HA2 -0.16 -0.02 0.35 -0.51 4.01 3.66 2rmxA12 GLY 11 HA3 -0.18 0.24 0.95 -0.51 4.01 4.51 2rmxA12 HIS 12 H -0.38 0.24 0.06 -0.55 8.41 7.79 2rmxA12 HIS 12 HA 0.00 0.10 0.55 -0.75 4.63 4.53 2rmxA12 HIS 12 HB2 0.03 0.02 0.19 -0.04 3.26 3.47 2rmxA12 HIS 12 HB3 0.01 0.01 0.07 -0.04 3.20 3.25 2rmxA12 HIS 12 HD2 0.02 0.03 0.01 -0.04 6.97 6.98 2rmxA12 HIS 12 HE1 0.04 0.01 0.04 -0.04 7.75 7.80 2rmxA12 MET 13 H 0.04 0.46 0.39 -0.55 8.47 8.81 2rmxA12 MET 13 HA 0.01 0.04 0.47 -0.75 4.52 4.28 2rmxA12 MET 13 HB2 -0.02 0.11 -0.42 -0.04 2.15 1.79 2rmxA12 MET 13 HB3 -0.05 -0.03 -0.14 -0.04 2.03 1.77 2rmxA12 MET 13 HG2 -0.07 0.01 0.07 -0.04 2.63 2.61 2rmxA12 MET 13 HG3 -0.05 0.03 0.07 -0.04 2.56 2.56 2rmxA12 MET 13 HE3 -0.27 0.02 -0.10 -0.04 2.10 1.71 2rmxA12 SER 14 H -0.04 0.10 0.13 -0.55 8.46 8.10 2rmxA12 SER 14 HA -0.06 0.31 0.88 -0.75 4.49 4.87 2rmxA12 SER 14 HB2 -0.06 -0.10 0.15 -0.04 3.95 3.90 2rmxA12 SER 14 HB3 -0.04 0.14 -0.06 -0.04 3.93 3.93 2rmxA12 GLY 15 H -0.11 0.20 0.11 -0.55 8.43 8.09 2rmxA12 GLY 15 HA2 -0.26 0.14 0.36 -0.51 4.01 3.75 2rmxA12 GLY 15 HA3 -0.28 0.10 0.31 -0.51 4.01 3.64 2rmxA12 GLY 16 H -0.12 0.12 0.01 -0.55 8.43 7.89 2rmxA12 GLY 16 HA2 -0.07 0.11 0.32 -0.51 4.01 3.87 2rmxA12 GLY 16 HA3 -0.06 0.08 0.27 -0.51 4.01 3.79 2rmxA12 GLN 17 H -0.07 -0.03 -0.52 -0.55 8.47 7.30 2rmxA12 GLN 17 HA -0.04 0.11 0.37 -0.75 4.36 4.04 2rmxA12 GLN 17 HB2 -0.04 -0.08 0.06 -0.04 2.15 2.05 2rmxA12 GLN 17 HB3 -0.06 0.02 0.09 -0.04 2.02 2.03 2rmxA12 GLN 17 HG2 -0.02 0.05 -0.00 -0.04 2.40 2.38 2rmxA12 GLN 17 HG3 -0.03 0.03 -0.06 -0.04 2.39 2.28 2rmxA12 GLN 17 HE21 0.00 0.05 -0.02 -0.04 6.97 6.96 2rmxA12 GLN 17 HE22 -0.00 0.02 -0.03 -0.04 7.69 7.64 2rmxA12 ALA 18 H -0.08 0.44 -0.04 -0.55 8.40 8.17 2rmxA12 ALA 18 HA -0.16 0.02 0.27 -0.75 4.34 3.72 2rmxA12 ALA 18 HB3 -0.05 0.04 0.01 -0.04 1.41 1.36 2rmxA12 GLU 19 H -0.01 0.39 -0.54 -0.55 8.60 7.89 2rmxA12 GLU 19 HA -0.01 -0.01 0.34 -0.75 4.29 3.85 2rmxA12 GLU 19 HB2 0.01 0.21 0.12 -0.04 2.09 2.39 2rmxA12 GLU 19 HB3 0.00 0.01 -0.03 -0.04 1.99 1.93 2rmxA12 GLU 19 HG2 0.08 -0.02 0.01 -0.04 2.34 2.36 2rmxA12 GLU 19 HG3 0.33 -0.01 -0.06 -0.04 2.34 2.57 2rmxA12 THR 20 H -0.05 0.45 -0.02 -0.55 8.28 8.12 2rmxA12 THR 20 HA -0.04 0.02 0.42 -0.75 4.39 4.04 2rmxA12 THR 20 HB -0.04 0.04 0.16 -0.04 4.32 4.43 2rmxA12 THR 20 HG23 -0.02 -0.01 -0.07 -0.04 1.22 1.09 2rmxA12 LEU 21 H -0.10 0.45 -0.15 -0.55 8.37 8.02 2rmxA12 LEU 21 HA -0.05 0.06 0.35 -0.75 4.35 3.95 2rmxA12 LEU 21 HB2 -0.31 0.04 0.02 -0.04 1.64 1.35 2rmxA12 LEU 21 HB3 -0.33 0.03 -0.07 -0.04 1.64 1.23 2rmxA12 LEU 21 HG -0.00 0.00 -0.06 -0.04 1.64 1.54 2rmxA12 LEU 21 HD13 -0.08 -0.02 -0.32 -0.04 0.93 0.46 2rmxA12 LEU 21 HD23 0.05 0.00 -0.08 -0.04 0.89 0.82 2rmxA12 LEU 22 H -0.24 0.65 -0.18 -0.55 8.37 8.05 2rmxA12 LEU 22 HA -0.38 0.07 0.44 -0.75 4.35 3.73 2rmxA12 LEU 22 HB2 -0.15 0.01 0.11 -0.04 1.64 1.57 2rmxA12 LEU 22 HB3 -0.15 -0.01 -0.09 -0.04 1.64 1.34 2rmxA12 LEU 22 HG -0.34 0.01 -0.07 -0.04 1.64 1.20 2rmxA12 LEU 22 HD13 -0.11 -0.05 -0.30 -0.04 0.93 0.43 2rmxA12 LEU 22 HD23 -0.25 0.01 -0.14 -0.04 0.89 0.47 2rmxA12 GLN 23 H -0.10 0.62 0.08 -0.55 8.47 8.52 2rmxA12 GLN 23 HA -0.08 -0.02 0.30 -0.75 4.36 3.82 2rmxA12 GLN 23 HB2 -0.05 0.10 0.16 -0.04 2.15 2.32 2rmxA12 GLN 23 HB3 -0.05 -0.09 -0.00 -0.04 2.02 1.84 2rmxA12 GLN 23 HG2 -0.06 0.23 -0.09 -0.04 2.40 2.44 2rmxA12 GLN 23 HG3 -0.06 -0.03 0.09 -0.04 2.39 2.34 2rmxA12 GLN 23 HE21 -0.05 0.23 0.01 -0.04 6.97 7.12 2rmxA12 GLN 23 HE22 -0.03 -0.12 0.01 -0.04 7.69 7.52 2rmxA12 ALA 24 H -0.06 0.45 -0.38 -0.55 8.40 7.87 2rmxA12 ALA 24 HA -0.02 -0.03 0.36 -0.75 4.34 3.90 2rmxA12 ALA 24 HB3 -0.00 -0.02 0.07 -0.04 1.41 1.42 2rmxA12 LYS 25 H -0.02 0.34 -0.31 -0.55 8.42 7.87 2rmxA12 LYS 25 HA 0.08 -0.03 0.38 -0.75 4.32 3.99 2rmxA12 LYS 25 HB2 0.21 0.08 0.20 -0.04 1.87 2.33 2rmxA12 LYS 25 HB3 0.01 0.10 0.23 -0.04 1.79 2.09 2rmxA12 LYS 25 HG2 0.15 -0.01 0.01 -0.04 1.46 1.56 2rmxA12 LYS 25 HG3 0.07 -0.01 -0.14 -0.04 1.46 1.34 2rmxA12 LYS 25 HD2 0.20 0.01 0.06 -0.04 1.69 1.92 2rmxA12 LYS 25 HD3 0.29 -0.03 0.02 -0.04 1.68 1.92 2rmxA12 LYS 25 HE2 0.07 -0.01 -0.01 -0.04 2.99 3.00 2rmxA12 LYS 25 HE3 0.06 0.01 0.01 -0.04 2.99 3.03 2rmxA12 GLY 26 H -0.03 0.39 -0.23 -0.55 8.43 8.00 2rmxA12 GLY 26 HA2 -0.05 -0.04 0.27 -0.51 4.01 3.68 2rmxA12 GLY 26 HA3 -0.03 0.08 0.45 -0.51 4.01 4.01 2rmxA12 GLU 27 H -0.03 0.10 -0.22 -0.55 8.60 7.91 2rmxA12 GLU 27 HA -0.05 0.22 0.90 -0.75 4.29 4.61 2rmxA12 GLU 27 HB2 0.04 -0.05 0.01 -0.04 2.09 2.04 2rmxA12 GLU 27 HB3 0.03 0.04 -0.09 -0.04 1.99 1.93 2rmxA12 GLU 27 HG2 0.04 -0.03 -0.06 -0.04 2.34 2.25 2rmxA12 GLU 27 HG3 0.03 -0.03 -0.01 -0.04 2.34 2.29 2rmxA12 PRO 28 HA -0.47 0.21 0.35 -0.51 4.44 4.03 2rmxA12 PRO 28 HB2 -1.47 -0.04 -0.01 -0.04 2.28 0.72 2rmxA12 PRO 28 HB3 -0.62 0.02 0.08 -0.04 2.02 1.45 2rmxA12 PRO 28 HG2 -0.19 0.00 0.11 -0.04 2.03 1.91 2rmxA12 PRO 28 HG3 -0.21 0.03 0.10 -0.04 2.03 1.91 2rmxA12 PRO 28 HD2 -0.07 0.08 0.25 -0.04 3.68 3.90 2rmxA12 PRO 28 HD3 -0.14 0.26 0.17 -0.04 3.65 3.90 2rmxA12 TRP 29 H -0.35 0.53 0.29 -0.55 7.97 7.90 2rmxA12 TRP 29 HA 0.09 0.06 0.42 -0.75 4.62 4.43 2rmxA12 TRP 29 HB2 0.11 0.18 0.32 -0.04 3.23 3.80 2rmxA12 TRP 29 HB3 0.15 -0.14 0.14 -0.04 3.23 3.35 2rmxA12 TRP 29 HD1 0.07 0.06 -0.09 -0.04 7.22 7.23 2rmxA12 TRP 29 HE1 0.08 0.02 -0.03 -0.04 10.20 10.23 2rmxA12 TRP 29 HE3 0.08 0.08 0.18 -0.04 7.59 7.89 2rmxA12 TRP 29 HZ2 0.19 0.05 0.02 -0.04 7.44 7.66 2rmxA12 TRP 29 HZ3 -0.12 0.05 0.21 -0.04 7.13 7.22 2rmxA12 TRP 29 HH2 0.08 0.04 0.09 -0.04 7.19 7.36 2rmxA12 THR 30 H 0.08 0.22 -0.01 -0.55 8.28 8.02 2rmxA12 THR 30 HA 0.15 0.49 0.87 -0.75 4.39 5.15 2rmxA12 THR 30 HB -0.01 -0.10 0.21 -0.04 4.32 4.38 2rmxA12 THR 30 HG23 0.04 0.01 -0.18 -0.04 1.22 1.05 2rmxA12 PHE 31 H 0.33 0.44 0.15 -0.55 8.34 8.71 2rmxA12 PHE 31 HA -0.02 0.30 0.94 -0.75 4.62 5.09 2rmxA12 PHE 31 HB2 -0.08 -0.05 0.03 -0.04 3.15 3.01 2rmxA12 PHE 31 HB3 0.01 -0.03 -0.07 -0.04 3.06 2.93 2rmxA12 PHE 31 HD2 -0.11 0.05 -0.27 -0.04 7.28 6.91 2rmxA12 PHE 31 HE2 -0.51 -0.01 -0.30 -0.04 7.38 6.53 2rmxA12 PHE 31 HZ 0.40 -0.01 -0.10 -0.04 7.32 7.57 2rmxA12 LEU 32 H 0.08 0.45 0.31 -0.55 8.37 8.66 2rmxA12 LEU 32 HA -0.05 -0.01 0.65 -0.75 4.35 4.18 2rmxA12 LEU 32 HB2 0.20 0.09 0.14 -0.04 1.64 2.03 2rmxA12 LEU 32 HB3 -0.02 0.12 -0.42 -0.04 1.64 1.28 2rmxA12 LEU 32 HG -0.05 -0.11 0.00 -0.04 1.64 1.43 2rmxA12 LEU 32 HD13 -0.06 -0.02 -0.38 -0.04 0.93 0.43 2rmxA12 LEU 32 HD23 -0.27 0.00 -0.15 -0.04 0.89 0.44 2rmxA12 VAL 33 H 0.23 0.44 0.35 -0.55 8.24 8.72 2rmxA12 VAL 33 HA -0.00 0.22 1.10 -0.75 4.13 4.69 2rmxA12 VAL 33 HB 0.38 -0.04 0.02 -0.04 2.12 2.44 2rmxA12 VAL 33 HG13 0.02 0.02 0.11 -0.04 0.97 1.08 2rmxA12 VAL 33 HG23 -0.62 -0.03 -0.08 -0.04 0.95 0.19 2rmxA12 ARG 34 H -0.01 0.43 0.38 -0.55 8.46 8.71 2rmxA12 ARG 34 HA -0.26 -0.13 0.75 -0.75 4.34 3.94 2rmxA12 ARG 34 HB2 -0.07 0.02 0.11 -0.04 1.90 1.92 2rmxA12 ARG 34 HB3 -0.05 0.06 -0.34 -0.04 1.80 1.43 2rmxA12 ARG 34 HG2 -0.04 -0.05 -0.24 -0.04 1.67 1.30 2rmxA12 ARG 34 HG3 -0.06 0.25 -0.27 -0.04 1.67 1.56 2rmxA12 ARG 34 HD2 -0.06 -0.07 -0.37 -0.04 3.22 2.69 2rmxA12 ARG 34 HD3 -0.07 -0.05 -0.33 -0.04 3.22 2.74 2rmxA12 GLU 35 H -0.12 0.45 0.35 -0.55 8.60 8.73 2rmxA12 GLU 35 HA -0.10 0.06 1.06 -0.75 4.29 4.56 2rmxA12 GLU 35 HB2 -0.05 0.07 0.20 -0.04 2.09 2.27 2rmxA12 GLU 35 HB3 -0.06 0.10 0.07 -0.04 1.99 2.07 2rmxA12 GLU 35 HG2 0.07 0.02 0.03 -0.04 2.34 2.42 2rmxA12 GLU 35 HG3 0.03 -0.11 -0.08 -0.04 2.34 2.14 2rmxA12 SER 36 H -0.17 0.17 0.26 -0.55 8.46 8.17 2rmxA12 SER 36 HA -0.06 0.03 0.34 -0.75 4.49 4.05 2rmxA12 SER 36 HB2 -0.13 0.17 0.16 -0.04 3.95 4.12 2rmxA12 SER 36 HB3 -0.06 -0.11 0.07 -0.04 3.93 3.78 2rmxA12 LEU 37 H -0.04 0.17 0.10 -0.55 8.37 8.04 2rmxA12 LEU 37 HA -0.02 0.17 0.98 -0.75 4.35 4.73 2rmxA12 LEU 37 HB2 -0.03 -0.03 0.16 -0.04 1.64 1.70 2rmxA12 LEU 37 HB3 -0.02 0.02 0.03 -0.04 1.64 1.63 2rmxA12 LEU 37 HG -0.02 0.11 -0.24 -0.04 1.64 1.45 2rmxA12 LEU 37 HD13 -0.03 -0.04 -0.01 -0.04 0.93 0.82 2rmxA12 LEU 37 HD23 0.01 0.00 -0.00 -0.04 0.89 0.86 2rmxA12 SER 38 H -0.02 0.18 0.09 -0.55 8.46 8.17 2rmxA12 SER 38 HA -0.01 0.02 0.31 -0.75 4.49 4.05 2rmxA12 SER 38 HB2 -0.01 -0.04 -0.07 -0.04 3.95 3.78 2rmxA12 SER 38 HB3 -0.01 0.20 0.13 -0.04 3.93 4.20 2rmxA12 GLN 39 H -0.04 0.08 -0.17 -0.55 8.47 7.80 2rmxA12 GLN 39 HA -0.01 0.28 0.88 -0.75 4.36 4.75 2rmxA12 GLN 39 HB2 -0.05 -0.13 -0.12 -0.04 2.15 1.80 2rmxA12 GLN 39 HB3 -0.03 0.06 -0.16 -0.04 2.02 1.85 2rmxA12 GLN 39 HG2 -0.01 0.07 0.01 -0.04 2.40 2.42 2rmxA12 GLN 39 HG3 -0.02 0.11 -0.28 -0.04 2.39 2.16 2rmxA12 GLN 39 HE21 0.00 0.05 -0.04 -0.04 6.97 6.94 2rmxA12 GLN 39 HE22 -0.00 -0.02 -0.07 -0.04 7.69 7.56 2rmxA12 PRO 40 HA 0.01 0.01 0.44 -0.51 4.44 4.38 2rmxA12 PRO 40 HB2 0.03 0.06 0.06 -0.04 2.28 2.38 2rmxA12 PRO 40 HB3 0.01 0.02 0.08 -0.04 2.02 2.10 2rmxA12 PRO 40 HG2 0.02 0.05 0.12 -0.04 2.03 2.19 2rmxA12 PRO 40 HG3 0.01 0.05 0.09 -0.04 2.03 2.14 2rmxA12 PRO 40 HD2 0.00 0.10 0.18 -0.04 3.68 3.92 2rmxA12 PRO 40 HD3 0.00 0.18 0.14 -0.04 3.65 3.93 2rmxA12 GLY 41 H -0.00 0.15 0.24 -0.55 8.43 8.28 2rmxA12 GLY 41 HA2 0.01 -0.01 0.34 -0.51 4.01 3.85 2rmxA12 GLY 41 HA3 0.11 -0.00 0.37 -0.51 4.01 3.98 2rmxA12 ASP 42 H -0.16 0.15 -0.22 -0.55 8.40 7.61 2rmxA12 ASP 42 HA 0.19 0.16 0.80 -0.75 4.63 5.03 2rmxA12 ASP 42 HB2 -0.01 -0.14 -0.24 -0.04 2.71 2.28 2rmxA12 ASP 42 HB3 0.02 0.02 -0.08 -0.04 2.70 2.63 2rmxA12 PHE 43 H 0.38 0.37 0.15 -0.55 8.34 8.69 2rmxA12 PHE 43 HA -0.02 0.06 1.00 -0.75 4.62 4.90 2rmxA12 PHE 43 HB2 -0.19 0.00 0.04 -0.04 3.15 2.96 2rmxA12 PHE 43 HB3 -0.07 0.06 0.26 -0.04 3.06 3.27 2rmxA12 PHE 43 HD2 0.04 0.08 -0.05 -0.04 7.28 7.31 2rmxA12 PHE 43 HE2 0.28 0.02 -0.10 -0.04 7.38 7.54 2rmxA12 PHE 43 HZ 0.21 0.01 -0.04 -0.04 7.32 7.46 2rmxA12 VAL 44 H 0.11 0.35 0.28 -0.55 8.24 8.44 2rmxA12 VAL 44 HA 0.02 0.01 0.95 -0.75 4.13 4.36 2rmxA12 VAL 44 HB -0.01 -0.02 -0.12 -0.04 2.12 1.92 2rmxA12 VAL 44 HG13 0.00 0.02 -0.19 -0.04 0.97 0.76 2rmxA12 VAL 44 HG23 -0.01 -0.03 -0.39 -0.04 0.95 0.49 2rmxA12 LEU 45 H -0.01 0.67 0.33 -0.55 8.37 8.81 2rmxA12 LEU 45 HA -0.03 0.23 1.10 -0.75 4.35 4.90 2rmxA12 LEU 45 HB2 -0.10 -0.05 -0.06 -0.04 1.64 1.38 2rmxA12 LEU 45 HB3 -0.09 0.02 0.09 -0.04 1.64 1.61 2rmxA12 LEU 45 HG -0.07 0.04 -0.34 -0.04 1.64 1.24 2rmxA12 LEU 45 HD13 -0.01 -0.00 -0.02 -0.04 0.93 0.85 2rmxA12 LEU 45 HD23 -0.19 -0.01 -0.14 -0.04 0.89 0.51 2rmxA12 SER 46 H -0.00 0.55 0.34 -0.55 8.46 8.80 2rmxA12 SER 46 HA -0.03 0.34 1.02 -0.75 4.49 5.07 2rmxA12 SER 46 HB2 -0.02 0.07 0.01 -0.04 3.95 3.97 2rmxA12 SER 46 HB3 -0.01 0.01 -0.09 -0.04 3.93 3.79 2rmxA12 VAL 47 H -0.10 0.23 0.19 -0.55 8.24 8.01 2rmxA12 VAL 47 HA 0.04 0.42 0.65 -0.75 4.13 4.49 2rmxA12 VAL 47 HB -0.01 -0.07 -0.09 -0.04 2.12 1.91 2rmxA12 VAL 47 HG13 0.17 -0.02 -0.40 -0.04 0.97 0.68 2rmxA12 VAL 47 HG23 0.06 -0.04 -0.48 -0.04 0.95 0.44 2rmxA12 LEU 48 H 0.02 0.42 0.07 -0.55 8.37 8.32 2rmxA12 LEU 48 HA -0.10 0.28 0.92 -0.75 4.35 4.70 2rmxA12 LEU 48 HB2 -0.10 -0.04 0.01 -0.04 1.64 1.47 2rmxA12 LEU 48 HB3 -0.09 0.07 0.26 -0.04 1.64 1.84 2rmxA12 LEU 48 HG -0.14 0.09 -0.25 -0.04 1.64 1.30 2rmxA12 LEU 48 HD13 -0.11 0.04 -0.36 -0.04 0.93 0.46 2rmxA12 LEU 48 HD23 -0.10 0.01 -0.23 -0.04 0.89 0.53 2rmxA12 SER 49 H -0.08 0.40 0.16 -0.55 8.46 8.40 2rmxA12 SER 49 HA -0.04 -0.01 0.45 -0.75 4.49 4.13 2rmxA12 SER 49 HB2 0.01 -0.07 0.13 -0.04 3.95 3.98 2rmxA12 SER 49 HB3 0.03 -0.00 0.05 -0.04 3.93 3.97 2rmxA12 ASP 50 H -1.00 0.15 0.21 -0.55 8.40 7.21 2rmxA12 ASP 50 HA -0.56 0.19 0.54 -0.75 4.63 4.05 2rmxA12 ASP 50 HB2 -1.33 0.01 0.13 -0.04 2.71 1.48 2rmxA12 ASP 50 HB3 -0.58 -0.02 0.13 -0.04 2.70 2.18 2rmxA12 GLN 51 H -0.16 -0.08 -0.54 -0.55 8.47 7.15 2rmxA12 GLN 51 HA -0.04 0.23 0.70 -0.75 4.36 4.49 2rmxA12 GLN 51 HB2 -0.03 -0.10 0.09 -0.04 2.15 2.07 2rmxA12 GLN 51 HB3 -0.01 0.13 -0.03 -0.04 2.02 2.07 2rmxA12 GLN 51 HG2 0.05 0.09 -0.04 -0.04 2.40 2.46 2rmxA12 GLN 51 HG3 0.06 -0.13 -0.06 -0.04 2.39 2.23 2rmxA12 GLN 51 HE21 0.06 -0.05 0.03 -0.04 6.97 6.96 2rmxA12 GLN 51 HE22 0.04 -0.10 0.03 -0.04 7.69 7.62 2rmxA12 PRO 52 HA -0.06 0.02 0.23 -0.51 4.44 4.11 2rmxA12 PRO 52 HB2 -0.04 -0.05 -0.22 -0.04 2.28 1.93 2rmxA12 PRO 52 HB3 -0.05 0.09 -0.02 -0.04 2.02 2.00 2rmxA12 PRO 52 HG2 -0.03 0.06 -0.15 -0.04 2.03 1.87 2rmxA12 PRO 52 HG3 -0.04 0.02 -0.08 -0.04 2.03 1.89 2rmxA12 PRO 52 HD2 -0.03 0.03 0.21 -0.04 3.68 3.85 2rmxA12 PRO 52 HD3 -0.07 0.42 0.21 -0.04 3.65 4.17 2rmxA12 LYS 53 H -0.04 0.20 -0.18 -0.55 8.42 7.84 2rmxA12 LYS 53 HA -0.03 0.06 0.32 -0.75 4.32 3.91 2rmxA12 LYS 53 HB2 -0.03 -0.14 0.08 -0.04 1.87 1.74 2rmxA12 LYS 53 HB3 -0.02 -0.01 -0.02 -0.04 1.79 1.70 2rmxA12 LYS 53 HG2 -0.03 -0.07 0.02 -0.04 1.46 1.34 2rmxA12 LYS 53 HG3 -0.04 0.36 -0.03 -0.04 1.46 1.71 2rmxA12 LYS 53 HD2 -0.03 0.09 0.04 -0.04 1.69 1.75 2rmxA12 LYS 53 HD3 -0.03 -0.07 0.04 -0.04 1.68 1.58 2rmxA12 LYS 53 HE2 -0.02 -0.03 -0.00 -0.04 2.99 2.90 2rmxA12 LYS 53 HE3 -0.02 -0.03 0.02 -0.04 2.99 2.92 2rmxA12 ALA 54 H -0.02 -0.03 -0.13 -0.55 8.40 7.67 2rmxA12 ALA 54 HA -0.01 0.25 0.89 -0.75 4.34 4.72 2rmxA12 ALA 54 HB3 -0.01 -0.00 0.03 -0.04 1.41 1.38 2rmxA12 GLY 55 H -0.02 -0.01 0.05 -0.55 8.43 7.91 2rmxA12 GLY 55 HA2 -0.01 0.26 0.68 -0.51 4.01 4.43 2rmxA12 GLY 55 HA3 -0.01 0.07 0.29 -0.51 4.01 3.84 2rmxA12 PRO 56 HA -0.02 0.12 0.46 -0.51 4.44 4.49 2rmxA12 PRO 56 HB2 -0.01 0.05 0.20 -0.04 2.28 2.49 2rmxA12 PRO 56 HB3 -0.01 0.05 0.14 -0.04 2.02 2.16 2rmxA12 PRO 56 HG2 -0.01 0.03 0.14 -0.04 2.03 2.15 2rmxA12 PRO 56 HG3 -0.01 0.05 0.11 -0.04 2.03 2.14 2rmxA12 PRO 56 HD2 -0.01 0.08 0.15 -0.04 3.68 3.86 2rmxA12 PRO 56 HD3 -0.01 0.16 0.18 -0.04 3.65 3.94 2rmxA12 GLY 57 H -0.03 0.38 0.35 -0.55 8.43 8.59 2rmxA12 GLY 57 HA2 -0.02 0.06 0.34 -0.51 4.01 3.89 2rmxA12 GLY 57 HA3 -0.02 0.07 0.47 -0.51 4.01 4.02 2rmxA12 SER 58 H -0.02 0.15 0.08 -0.55 8.46 8.12 2rmxA12 SER 58 HA -0.02 0.15 0.49 -0.75 4.49 4.36 2rmxA12 SER 58 HB2 -0.02 0.11 0.12 -0.04 3.95 4.11 2rmxA12 SER 58 HB3 -0.02 -0.11 0.14 -0.04 3.93 3.89 2rmxA12 PRO 59 HA -0.05 0.16 0.48 -0.51 4.44 4.52 2rmxA12 PRO 59 HB2 -0.04 0.09 0.06 -0.04 2.28 2.34 2rmxA12 PRO 59 HB3 -0.03 0.07 0.08 -0.04 2.02 2.09 2rmxA12 PRO 59 HG2 -0.03 -0.02 0.15 -0.04 2.03 2.09 2rmxA12 PRO 59 HG3 -0.03 0.02 0.09 -0.04 2.03 2.08 2rmxA12 PRO 59 HD2 -0.03 -0.03 0.22 -0.04 3.68 3.80 2rmxA12 PRO 59 HD3 -0.02 0.19 0.21 -0.04 3.65 3.99 2rmxA12 LEU 60 H -0.07 0.20 0.18 -0.55 8.37 8.13 2rmxA12 LEU 60 HA -0.09 -0.07 0.17 -0.75 4.35 3.61 2rmxA12 LEU 60 HB2 -0.11 -0.07 -0.06 -0.04 1.64 1.35 2rmxA12 LEU 60 HB3 -0.15 0.27 -0.11 -0.04 1.64 1.61 2rmxA12 LEU 60 HG -0.11 -0.00 -0.01 -0.04 1.64 1.48 2rmxA12 LEU 60 HD13 -0.20 0.01 -0.32 -0.04 0.93 0.38 2rmxA12 LEU 60 HD23 -0.16 -0.02 -0.30 -0.04 0.89 0.38 2rmxA12 ARG 61 H -0.09 0.38 0.12 -0.55 8.46 8.32 2rmxA12 ARG 61 HA -0.07 0.07 0.54 -0.75 4.34 4.13 2rmxA12 ARG 61 HB2 -0.06 0.19 0.11 -0.04 1.90 2.10 2rmxA12 ARG 61 HB3 -0.07 -0.13 0.01 -0.04 1.80 1.57 2rmxA12 ARG 61 HG2 -0.06 -0.06 -0.03 -0.04 1.67 1.48 2rmxA12 ARG 61 HG3 -0.08 -0.04 0.08 -0.04 1.67 1.59 2rmxA12 ARG 61 HD2 -0.04 0.02 0.05 -0.04 3.22 3.21 2rmxA12 ARG 61 HD3 -0.04 0.07 -0.02 -0.04 3.22 3.19 2rmxA12 VAL 62 H -0.11 0.15 0.21 -0.55 8.24 7.94 2rmxA12 VAL 62 HA -0.17 0.34 1.06 -0.75 4.13 4.60 2rmxA12 VAL 62 HB -0.22 -0.05 0.09 -0.04 2.12 1.90 2rmxA12 VAL 62 HG13 -0.47 -0.03 -0.23 -0.04 0.97 0.20 2rmxA12 VAL 62 HG23 -0.09 0.04 -0.11 -0.04 0.95 0.75 2rmxA12 THR 63 H -0.21 0.66 0.28 -0.55 8.28 8.46 2rmxA12 THR 63 HA -0.22 0.15 0.92 -0.75 4.39 4.48 2rmxA12 THR 63 HB -0.11 0.00 0.12 -0.04 4.32 4.29 2rmxA12 THR 63 HG23 -0.12 0.01 -0.27 -0.04 1.22 0.80 2rmxA12 HIS 64 H -0.22 0.21 0.09 -0.55 8.41 7.95 2rmxA12 HIS 64 HA -0.06 0.24 0.84 -0.75 4.63 4.90 2rmxA12 HIS 64 HB2 -0.04 -0.00 0.14 -0.04 3.26 3.31 2rmxA12 HIS 64 HB3 -0.04 -0.02 -0.04 -0.04 3.20 3.05 2rmxA12 HIS 64 HD2 -0.04 0.03 -0.00 -0.04 6.97 6.90 2rmxA12 HIS 64 HE1 -0.07 0.01 -0.15 -0.04 7.75 7.50 2rmxA12 ILE 65 H 0.00 0.79 0.32 -0.55 8.25 8.81 2rmxA12 ILE 65 HA -0.02 0.15 0.94 -0.75 4.18 4.49 2rmxA12 ILE 65 HB -0.09 -0.01 0.09 -0.04 1.89 1.83 2rmxA12 ILE 65 HG12 -0.10 0.02 -0.16 -0.04 1.49 1.20 2rmxA12 ILE 65 HG13 -0.09 -0.06 -0.57 -0.04 1.21 0.45 2rmxA12 ILE 65 HG23 -0.08 0.02 -0.21 -0.04 0.93 0.62 2rmxA12 ILE 65 HD13 -0.18 0.01 -0.18 -0.04 0.88 0.48 2rmxA12 LYS 66 H -0.00 0.19 0.10 -0.55 8.42 8.15 2rmxA12 LYS 66 HA 0.01 0.03 0.59 -0.75 4.32 4.20 2rmxA12 LYS 66 HB2 0.01 -0.02 0.18 -0.04 1.87 2.00 2rmxA12 LYS 66 HB3 0.02 0.09 -0.01 -0.04 1.79 1.84 2rmxA12 LYS 66 HG2 -0.00 -0.02 -0.04 -0.04 1.46 1.35 2rmxA12 LYS 66 HG3 0.00 0.01 0.03 -0.04 1.46 1.46 2rmxA12 LYS 66 HD2 0.00 0.04 -0.02 -0.04 1.69 1.67 2rmxA12 LYS 66 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 2rmxA12 LYS 66 HE2 -0.00 -0.00 0.02 -0.04 2.99 2.96 2rmxA12 LYS 66 HE3 0.01 0.00 0.02 -0.04 2.99 2.98 2rmxA12 VAL 67 H 0.03 0.26 0.40 -0.55 8.24 8.38 2rmxA12 VAL 67 HA 0.04 0.07 0.59 -0.75 4.13 4.07 2rmxA12 VAL 67 HB 0.06 -0.14 -0.19 -0.04 2.12 1.80 2rmxA12 VAL 67 HG13 -0.07 0.01 -0.13 -0.04 0.97 0.73 2rmxA12 VAL 67 HG23 -0.04 -0.03 -0.20 -0.04 0.95 0.64 2rmxA12 MET 68 H 0.10 0.38 0.36 -0.55 8.47 8.76 2rmxA12 MET 68 HA 0.13 0.15 0.74 -0.75 4.52 4.78 2rmxA12 MET 68 HB2 0.10 0.07 0.13 -0.04 2.15 2.41 2rmxA12 MET 68 HB3 0.10 0.01 0.07 -0.04 2.03 2.17 2rmxA12 MET 68 HG2 0.06 0.01 0.03 -0.04 2.63 2.70 2rmxA12 MET 68 HG3 0.06 0.05 -0.04 -0.04 2.56 2.59 2rmxA12 MET 68 HE3 0.05 0.06 0.05 -0.04 2.10 2.22 2rmxA12 CYS 69 H 0.16 0.23 0.24 -0.55 8.50 8.59 2rmxA12 CYS 69 HA 0.33 0.28 1.03 -0.75 4.58 5.46 2rmxA12 CYS 69 HB2 0.51 -0.05 -0.04 -0.04 2.97 3.34 2rmxA12 CYS 69 HB3 0.23 0.25 0.30 -0.04 2.97 3.71 2rmxA12 GLU 70 H 0.06 0.51 -0.18 -0.55 8.60 8.44 2rmxA12 GLU 70 HA 0.04 0.20 0.91 -0.75 4.29 4.69 2rmxA12 GLU 70 HB2 0.02 -0.04 -0.04 -0.04 2.09 1.99 2rmxA12 GLU 70 HB3 0.01 0.03 0.03 -0.04 1.99 2.01 2rmxA12 GLU 70 HG2 0.07 -0.06 -0.48 -0.04 2.34 1.83 2rmxA12 GLU 70 HG3 0.04 0.10 -0.17 -0.04 2.34 2.27 2rmxA12 GLY 71 H 0.04 0.24 -0.08 -0.55 8.43 8.07 2rmxA12 GLY 71 HA2 0.02 0.03 0.32 -0.51 4.01 3.87 2rmxA12 GLY 71 HA3 -0.00 0.09 0.43 -0.51 4.01 4.02 2rmxA12 GLY 72 H 0.00 0.09 -0.14 -0.55 8.43 7.84 2rmxA12 GLY 72 HA2 -0.06 -0.03 0.37 -0.51 4.01 3.77 2rmxA12 GLY 72 HA3 -0.08 0.18 0.77 -0.51 4.01 4.37 2rmxA12 ARG 73 H -0.13 0.33 -0.61 -0.55 8.46 7.50 2rmxA12 ARG 73 HA -0.36 0.32 0.41 -0.75 4.34 3.95 2rmxA12 ARG 73 HB2 -0.07 0.06 -0.04 -0.04 1.90 1.80 2rmxA12 ARG 73 HB3 -0.08 -0.19 0.05 -0.04 1.80 1.53 2rmxA12 ARG 73 HG2 -0.09 -0.08 -0.12 -0.04 1.67 1.34 2rmxA12 ARG 73 HG3 -0.10 0.04 0.00 -0.04 1.67 1.57 2rmxA12 ARG 73 HD2 -0.05 0.19 0.02 -0.04 3.22 3.33 2rmxA12 ARG 73 HD3 -0.07 -0.07 -0.07 -0.04 3.22 2.98 2rmxA12 TYR 74 H 0.01 0.22 0.25 -0.55 8.29 8.22 2rmxA12 TYR 74 HA 0.08 0.30 0.93 -0.75 4.56 5.11 2rmxA12 TYR 74 HB2 0.05 -0.12 -0.12 -0.04 3.06 2.84 2rmxA12 TYR 74 HB3 0.02 0.05 -0.03 -0.04 2.98 2.98 2rmxA12 TYR 74 HD2 -0.00 -0.02 -0.16 -0.04 7.15 6.93 2rmxA12 TYR 74 HE2 -0.02 -0.19 0.02 -0.04 6.85 6.62 2rmxA12 THR 75 H 0.24 0.48 0.13 -0.55 8.28 8.57 2rmxA12 THR 75 HA 0.33 0.08 0.56 -0.75 4.39 4.60 2rmxA12 THR 75 HB 0.12 0.07 -0.29 -0.04 4.32 4.18 2rmxA12 THR 75 HG23 0.10 -0.04 -0.22 -0.04 1.22 1.01 2rmxA12 VAL 76 H 0.23 0.20 -0.06 -0.55 8.24 8.06 2rmxA12 VAL 76 HA 0.07 0.21 0.95 -0.75 4.13 4.62 2rmxA12 VAL 76 HB -0.01 0.04 0.01 -0.04 2.12 2.12 2rmxA12 VAL 76 HG13 0.05 0.02 -0.25 -0.04 0.97 0.75 2rmxA12 VAL 76 HG23 0.27 0.00 0.08 -0.04 0.95 1.27 2rmxA12 GLY 77 H 0.06 0.23 -0.08 -0.55 8.43 8.10 2rmxA12 GLY 77 HA2 0.04 0.02 0.37 -0.51 4.01 3.93 2rmxA12 GLY 77 HA3 0.03 0.09 0.46 -0.51 4.01 4.09 2rmxA12 GLY 78 H 0.10 0.55 -0.51 -0.55 8.43 8.01 2rmxA12 GLY 78 HA2 0.05 0.09 0.42 -0.51 4.01 4.06 2rmxA12 GLY 78 HA3 0.08 -0.01 0.27 -0.51 4.01 3.84 2rmxA12 LEU 79 H 0.02 0.11 0.15 -0.55 8.37 8.10 2rmxA12 LEU 79 HA 0.02 0.15 0.48 -0.75 4.35 4.25 2rmxA12 LEU 79 HB2 -0.00 -0.05 0.10 -0.04 1.64 1.64 2rmxA12 LEU 79 HB3 -0.01 0.02 0.04 -0.04 1.64 1.65 2rmxA12 LEU 79 HG 0.01 -0.01 0.03 -0.04 1.64 1.64 2rmxA12 LEU 79 HD13 0.00 -0.00 0.01 -0.04 0.93 0.90 2rmxA12 LEU 79 HD23 0.01 0.02 -0.00 -0.04 0.89 0.87 2rmxA12 GLU 80 H 0.00 -0.10 -0.24 -0.55 8.60 7.71 2rmxA12 GLU 80 HA -0.12 0.06 0.27 -0.75 4.29 3.75 2rmxA12 GLU 80 HB2 -0.03 -0.06 -0.01 -0.04 2.09 1.95 2rmxA12 GLU 80 HB3 -0.35 0.04 0.09 -0.04 1.99 1.72 2rmxA12 GLU 80 HG2 -0.08 -0.04 0.04 -0.04 2.34 2.21 2rmxA12 GLU 80 HG3 -0.09 0.03 0.03 -0.04 2.34 2.27 2rmxA12 THR 81 H -0.45 0.20 0.18 -0.55 8.28 7.66 2rmxA12 THR 81 HA 0.01 0.29 0.51 -0.75 4.39 4.45 2rmxA12 THR 81 HB -0.06 -0.11 0.02 -0.04 4.32 4.12 2rmxA12 THR 81 HG23 -0.04 0.02 -0.33 -0.04 1.22 0.83 2rmxA12 PHE 82 H 0.11 0.20 0.24 -0.55 8.34 8.34 2rmxA12 PHE 82 HA -0.07 0.15 0.77 -0.75 4.62 4.71 2rmxA12 PHE 82 HB2 0.05 0.00 -0.05 -0.04 3.15 3.11 2rmxA12 PHE 82 HB3 -0.01 -0.16 -0.15 -0.04 3.06 2.70 2rmxA12 PHE 82 HD2 -0.08 0.14 -0.27 -0.04 7.28 7.03 2rmxA12 PHE 82 HE2 -0.58 -0.03 -0.10 -0.04 7.38 6.63 2rmxA12 PHE 82 HZ -0.66 0.01 -0.07 -0.04 7.32 6.56 2rmxA12 ASP 83 H 0.06 0.19 0.12 -0.55 8.40 8.22 2rmxA12 ASP 83 HA -0.04 0.10 0.35 -0.75 4.63 4.29 2rmxA12 ASP 83 HB2 0.07 -0.13 0.17 -0.04 2.71 2.77 2rmxA12 ASP 83 HB3 0.02 0.05 0.01 -0.04 2.70 2.74 2rmxA12 SER 84 H 0.15 -0.01 -0.15 -0.55 8.46 7.90 2rmxA12 SER 84 HA 0.15 0.34 0.49 -0.75 4.49 4.72 2rmxA12 SER 84 HB2 0.12 -0.07 -0.13 -0.04 3.95 3.83 2rmxA12 SER 84 HB3 0.23 -0.17 0.14 -0.04 3.93 4.09 2rmxA12 LEU 85 H 0.28 0.28 0.10 -0.55 8.37 8.49 2rmxA12 LEU 85 HA -0.07 0.10 0.31 -0.75 4.35 3.93 2rmxA12 LEU 85 HB2 0.27 -0.01 0.11 -0.04 1.64 1.97 2rmxA12 LEU 85 HB3 -0.11 0.04 -0.04 -0.04 1.64 1.49 2rmxA12 LEU 85 HG 0.03 0.04 0.02 -0.04 1.64 1.69 2rmxA12 LEU 85 HD13 -0.31 0.01 -0.02 -0.04 0.93 0.57 2rmxA12 LEU 85 HD23 -1.12 0.02 0.02 -0.04 0.89 -0.24 2rmxA12 THR 86 H 0.32 0.06 -0.40 -0.55 8.28 7.71 2rmxA12 THR 86 HA 0.58 0.11 0.37 -0.75 4.39 4.69 2rmxA12 THR 86 HB 0.19 -0.09 0.05 -0.04 4.32 4.43 2rmxA12 THR 86 HG23 0.20 0.03 -0.08 -0.04 1.22 1.32 2rmxA12 ASP 87 H 0.17 0.02 -0.10 -0.55 8.40 7.94 2rmxA12 ASP 87 HA 0.14 0.10 0.36 -0.75 4.63 4.47 2rmxA12 ASP 87 HB2 0.13 -0.01 0.15 -0.04 2.71 2.93 2rmxA12 ASP 87 HB3 0.23 -0.09 0.06 -0.04 2.70 2.87 2rmxA12 LEU 88 H 0.06 0.51 -0.36 -0.55 8.37 8.04 2rmxA12 LEU 88 HA -1.57 0.08 0.31 -0.75 4.35 2.42 2rmxA12 LEU 88 HB2 -0.09 -0.01 -0.12 -0.04 1.64 1.38 2rmxA12 LEU 88 HB3 -0.13 -0.04 0.03 -0.04 1.64 1.45 2rmxA12 LEU 88 HG -0.72 0.01 -0.20 -0.04 1.64 0.69 2rmxA12 LEU 88 HD13 0.08 -0.02 -0.34 -0.04 0.93 0.61 2rmxA12 LEU 88 HD23 -0.03 0.01 -0.36 -0.04 0.89 0.46 2rmxA12 VAL 89 H -0.15 0.60 0.03 -0.55 8.24 8.18 2rmxA12 VAL 89 HA -0.11 0.01 0.30 -0.75 4.13 3.57 2rmxA12 VAL 89 HB -0.21 0.00 0.17 -0.04 2.12 2.04 2rmxA12 VAL 89 HG13 -0.59 -0.01 -0.15 -0.04 0.97 0.18 2rmxA12 VAL 89 HG23 -0.54 -0.07 0.02 -0.04 0.95 0.33 2rmxA12 GLU 90 H 0.02 0.55 -0.02 -0.55 8.60 8.61 2rmxA12 GLU 90 HA 0.01 0.05 0.36 -0.75 4.29 3.96 2rmxA12 GLU 90 HB2 0.10 0.12 0.12 -0.04 2.09 2.39 2rmxA12 GLU 90 HB3 0.07 -0.01 -0.04 -0.04 1.99 1.98 2rmxA12 GLU 90 HG2 0.16 0.01 0.04 -0.04 2.34 2.51 2rmxA12 GLU 90 HG3 0.22 -0.01 0.05 -0.04 2.34 2.57 2rmxA12 HIS 91 H 0.06 0.45 -0.20 -0.55 8.41 8.17 2rmxA12 HIS 91 HA -0.04 -0.02 0.38 -0.75 4.63 4.20 2rmxA12 HIS 91 HB2 0.08 -0.05 0.19 -0.04 3.26 3.44 2rmxA12 HIS 91 HB3 -0.24 0.18 0.17 -0.04 3.20 3.27 2rmxA12 HIS 91 HD2 0.04 -0.03 0.07 -0.04 6.97 7.01 2rmxA12 HIS 91 HE1 -0.05 -0.00 0.02 -0.04 7.75 7.67 2rmxA12 PHE 92 H -0.02 0.44 -0.74 -0.55 8.34 7.47 2rmxA12 PHE 92 HA -0.03 0.02 0.77 -0.75 4.62 4.62 2rmxA12 PHE 92 HB2 -0.20 0.15 0.14 -0.04 3.15 3.20 2rmxA12 PHE 92 HB3 -0.14 -0.11 -0.08 -0.04 3.06 2.69 2rmxA12 PHE 92 HD2 -0.15 -0.01 -0.21 -0.04 7.28 6.87 2rmxA12 PHE 92 HE2 -0.08 -0.02 -0.08 -0.04 7.38 7.16 2rmxA12 PHE 92 HZ 0.04 -0.04 -0.03 -0.04 7.32 7.25 2rmxA12 LYS 93 H -0.04 0.56 0.15 -0.55 8.42 8.53 2rmxA12 LYS 93 HA -0.11 -0.06 0.46 -0.75 4.32 3.85 2rmxA12 LYS 93 HB2 -0.06 0.02 0.14 -0.04 1.87 1.94 2rmxA12 LYS 93 HB3 -0.09 0.16 0.17 -0.04 1.79 1.99 2rmxA12 LYS 93 HG2 -0.52 -0.10 -0.06 -0.04 1.46 0.75 2rmxA12 LYS 93 HG3 -0.21 -0.08 -0.45 -0.04 1.46 0.69 2rmxA12 LYS 93 HD2 -0.15 0.25 -0.05 -0.04 1.69 1.70 2rmxA12 LYS 93 HD3 -0.77 -0.15 -0.14 -0.04 1.68 0.58 2rmxA12 LYS 93 HE2 0.16 -0.15 -0.07 -0.04 2.99 2.89 2rmxA12 LYS 93 HE3 0.05 0.05 0.00 -0.04 2.99 3.05 2rmxA12 LYS 94 H -0.06 0.08 -0.59 -0.55 8.42 7.30 2rmxA12 LYS 94 HA -0.07 0.19 0.83 -0.75 4.32 4.52 2rmxA12 LYS 94 HB2 -0.09 -0.02 -0.04 -0.04 1.87 1.68 2rmxA12 LYS 94 HB3 -0.06 -0.02 -0.03 -0.04 1.79 1.64 2rmxA12 LYS 94 HG2 -0.11 0.18 0.04 -0.04 1.46 1.53 2rmxA12 LYS 94 HG3 -0.22 0.05 0.07 -0.04 1.46 1.33 2rmxA12 LYS 94 HD2 -0.06 -0.03 -0.05 -0.04 1.69 1.52 2rmxA12 LYS 94 HD3 -0.10 -0.07 -0.03 -0.04 1.68 1.43 2rmxA12 LYS 94 HE2 -0.10 -0.06 0.00 -0.04 2.99 2.79 2rmxA12 LYS 94 HE3 -0.21 0.05 -0.00 -0.04 2.99 2.79 2rmxA12 THR 95 H -0.11 0.16 -0.01 -0.55 8.28 7.78 2rmxA12 THR 95 HA -0.04 0.05 0.58 -0.75 4.39 4.23 2rmxA12 THR 95 HB 0.03 -0.04 0.09 -0.04 4.32 4.36 2rmxA12 THR 95 HG23 -0.38 -0.05 0.10 -0.04 1.22 0.86 2rmxA12 GLY 96 H 0.18 0.07 0.15 -0.55 8.43 8.28 2rmxA12 GLY 96 HA2 0.14 0.05 0.40 -0.51 4.01 4.09 2rmxA12 GLY 96 HA3 0.22 0.19 0.80 -0.51 4.01 4.70 2rmxA12 ILE 97 H 0.00 0.51 0.23 -0.55 8.25 8.45 2rmxA12 ILE 97 HA -0.08 0.16 0.93 -0.75 4.18 4.43 2rmxA12 ILE 97 HB -0.26 -0.05 0.05 -0.04 1.89 1.59 2rmxA12 ILE 97 HG12 -1.50 0.02 -0.08 -0.04 1.49 -0.11 2rmxA12 ILE 97 HG13 -0.72 -0.01 -0.26 -0.04 1.21 0.18 2rmxA12 ILE 97 HG23 -0.30 -0.01 -0.25 -0.04 0.93 0.34 2rmxA12 ILE 97 HD13 -0.57 -0.02 -0.15 -0.04 0.88 0.10 2rmxA12 GLU 98 H -0.13 0.17 0.14 -0.55 8.60 8.23 2rmxA12 GLU 98 HA -0.97 0.20 0.97 -0.75 4.29 3.74 2rmxA12 GLU 98 HB2 -0.55 0.03 -0.04 -0.04 2.09 1.49 2rmxA12 GLU 98 HB3 -0.20 -0.06 0.05 -0.04 1.99 1.73 2rmxA12 GLU 98 HG2 -0.32 0.00 -0.37 -0.04 2.34 1.61 2rmxA12 GLU 98 HG3 -1.06 0.16 -0.01 -0.04 2.34 1.38 2rmxA12 GLU 99 H -0.51 0.81 0.15 -0.55 8.60 8.50 2rmxA12 GLU 99 HA -0.17 0.09 0.65 -0.75 4.29 4.11 2rmxA12 GLU 99 HB2 -0.19 0.19 -0.02 -0.04 2.09 2.03 2rmxA12 GLU 99 HB3 -0.12 -0.17 -0.06 -0.04 1.99 1.60 2rmxA12 GLU 99 HG2 -0.13 0.02 -0.10 -0.04 2.34 2.09 2rmxA12 GLU 99 HG3 -0.16 0.03 -0.24 -0.04 2.34 1.92 2rmxA12 ALA 100 H -0.09 0.12 0.09 -0.55 8.40 7.97 2rmxA12 ALA 100 HA -0.06 0.10 0.27 -0.75 4.34 3.90 2rmxA12 ALA 100 HB3 -0.04 0.01 0.09 -0.04 1.41 1.42 2rmxA12 SER 101 H -0.06 -0.03 -0.19 -0.55 8.46 7.64 2rmxA12 SER 101 HA -0.03 0.07 0.37 -0.75 4.49 4.15 2rmxA12 SER 101 HB2 -0.04 -0.11 0.11 -0.04 3.95 3.86 2rmxA12 SER 101 HB3 -0.02 0.04 -0.00 -0.04 3.93 3.90 2rmxA12 GLY 102 H -0.07 -0.15 -0.09 -0.55 8.43 7.57 2rmxA12 GLY 102 HA2 -0.04 0.17 0.36 -0.51 4.01 3.99 2rmxA12 GLY 102 HA3 0.02 0.02 0.33 -0.51 4.01 3.86 2rmxA12 ALA 103 H -0.04 -0.06 0.10 -0.55 8.40 7.86 2rmxA12 ALA 103 HA 0.06 0.07 0.34 -0.75 4.34 4.05 2rmxA12 ALA 103 HB3 -0.04 -0.00 0.03 -0.04 1.41 1.36 2rmxA12 PHE 104 H 0.08 0.13 0.17 -0.55 8.34 8.17 2rmxA12 PHE 104 HA -0.17 0.22 1.10 -0.75 4.62 5.01 2rmxA12 PHE 104 HB2 -0.17 -0.08 0.10 -0.04 3.15 2.97 2rmxA12 PHE 104 HB3 -0.50 0.04 -0.07 -0.04 3.06 2.49 2rmxA12 PHE 104 HD2 -0.02 0.01 -0.16 -0.04 7.28 7.07 2rmxA12 PHE 104 HE2 0.02 -0.01 -0.08 -0.04 7.38 7.27 2rmxA12 PHE 104 HZ 0.01 -0.04 -0.04 -0.04 7.32 7.22 2rmxA12 VAL 105 H -0.20 0.71 0.24 -0.55 8.24 8.43 2rmxA12 VAL 105 HA -0.06 0.04 0.72 -0.75 4.13 4.07 2rmxA12 VAL 105 HB -0.15 -0.00 0.03 -0.04 2.12 1.95 2rmxA12 VAL 105 HG13 -0.00 -0.01 -0.28 -0.04 0.97 0.63 2rmxA12 VAL 105 HG23 -0.10 -0.00 -0.19 -0.04 0.95 0.61 2rmxA12 TYR 106 H 0.15 0.13 0.12 -0.55 8.29 8.13 2rmxA12 TYR 106 HA -0.18 0.21 0.91 -0.75 4.56 4.75 2rmxA12 TYR 106 HB2 -1.58 -0.07 0.11 -0.04 3.06 1.48 2rmxA12 TYR 106 HB3 -0.69 0.10 -0.04 -0.04 2.98 2.30 2rmxA12 TYR 106 HD2 -1.77 0.02 -0.07 -0.04 7.15 5.29 2rmxA12 TYR 106 HE2 -0.21 0.02 -0.07 -0.04 6.85 6.54 2rmxA12 LEU 107 H 0.01 0.28 -0.02 -0.55 8.37 8.10 2rmxA12 LEU 107 HA 0.22 0.18 0.74 -0.75 4.35 4.74 2rmxA12 LEU 107 HB2 -0.36 0.04 0.10 -0.04 1.64 1.38 2rmxA12 LEU 107 HB3 -0.93 -0.03 -0.06 -0.04 1.64 0.58 2rmxA12 LEU 107 HG -0.07 -0.05 -0.39 -0.04 1.64 1.10 2rmxA12 LEU 107 HD13 -0.10 0.01 -0.30 -0.04 0.93 0.50 2rmxA12 LEU 107 HD23 -0.43 -0.01 -0.16 -0.04 0.89 0.25 2rmxA12 ARG 108 H 0.32 0.36 0.04 -0.55 8.46 8.62 2rmxA12 ARG 108 HA 0.09 0.10 0.56 -0.75 4.34 4.34 2rmxA12 ARG 108 HB2 0.33 0.10 0.21 -0.04 1.90 2.50 2rmxA12 ARG 108 HB3 0.17 -0.03 0.05 -0.04 1.80 1.95 2rmxA12 ARG 108 HG2 -0.01 -0.12 -0.09 -0.04 1.67 1.40 2rmxA12 ARG 108 HG3 0.34 0.03 0.01 -0.04 1.67 2.01 2rmxA12 ARG 108 HD2 -0.23 -0.04 -0.03 -0.04 3.22 2.89 2rmxA12 ARG 108 HD3 0.03 -0.00 0.01 -0.04 3.22 3.22 2rmxA12 GLN 109 H 0.34 0.42 0.22 -0.55 8.47 8.91 2rmxA12 GLN 109 HA 0.34 0.15 0.88 -0.75 4.36 4.98 2rmxA12 GLN 109 HB2 0.10 0.02 0.05 -0.04 2.15 2.28 2rmxA12 GLN 109 HB3 0.16 -0.03 -0.08 -0.04 2.02 2.04 2rmxA12 GLN 109 HG2 0.13 0.05 0.06 -0.04 2.40 2.60 2rmxA12 GLN 109 HG3 0.10 -0.02 -0.03 -0.04 2.39 2.40 2rmxA12 GLN 109 HE21 0.14 -0.02 -0.16 -0.04 6.97 6.89 2rmxA12 GLN 109 HE22 0.22 0.03 0.02 -0.04 7.69 7.93 2rmxA12 PRO 110 HA -1.58 0.21 0.44 -0.51 4.44 2.99 2rmxA12 PRO 110 HB2 -0.36 -0.05 0.05 -0.04 2.28 1.88 2rmxA12 PRO 110 HB3 -0.47 -0.08 0.04 -0.04 2.02 1.47 2rmxA12 PRO 110 HG2 -0.38 0.06 -0.09 -0.04 2.03 1.58 2rmxA12 PRO 110 HG3 0.31 -0.02 -0.02 -0.04 2.03 2.26 2rmxA12 PRO 110 HD2 0.15 0.12 0.18 -0.04 3.68 4.09 2rmxA12 PRO 110 HD3 0.48 0.15 0.11 -0.04 3.65 4.35 2rmxA12 TYR 111 H -0.27 0.07 0.17 -0.55 8.29 7.70 2rmxA12 TYR 111 HA -0.31 0.17 0.81 -0.75 4.56 4.47 2rmxA12 TYR 111 HB2 -0.13 0.11 -0.24 -0.04 3.06 2.75 2rmxA12 TYR 111 HB3 -0.05 -0.10 0.02 -0.04 2.98 2.81 2rmxA12 TYR 111 HD2 0.02 -0.03 -0.14 -0.04 7.15 6.95 2rmxA12 TYR 111 HE2 -0.00 -0.03 -0.11 -0.04 6.85 6.67 2rmxA12 TYR 112 H -0.60 0.23 0.04 -0.55 8.29 7.40 2rmxA12 TYR 112 HA -0.16 0.11 0.78 -0.75 4.56 4.53 2rmxA12 TYR 112 HB2 -0.15 0.06 0.06 -0.04 3.06 2.98 2rmxA12 TYR 112 HB3 -0.12 -0.06 0.04 -0.04 2.98 2.79 2rmxA12 TYR 112 HD2 -0.09 0.13 -0.06 -0.04 7.15 7.09 2rmxA12 TYR 112 HE2 -0.02 -0.02 -0.12 -0.04 6.85 6.64 2rmxA12 SER 113 H 0.01 0.14 0.11 -0.55 8.46 8.18 2rmxA12 SER 113 HA -0.02 0.15 0.53 -0.75 4.49 4.40 2rmxA12 SER 113 HB2 0.17 0.02 0.06 -0.04 3.95 4.17 2rmxA12 SER 113 HB3 0.47 -0.03 0.02 -0.04 3.93 4.35 2rmxA12 GLY 114 H 0.01 -0.11 -0.24 -0.55 8.43 7.55 2rmxA12 GLY 114 HA2 -0.02 0.03 0.30 -0.51 4.01 3.81 2rmxA12 GLY 114 HA3 -0.00 0.21 0.60 -0.51 4.01 4.31 2rmxA12 PRO 115 HA -0.01 -0.04 0.42 -0.51 4.44 4.30 2rmxA12 PRO 115 HB2 -0.02 0.11 -0.15 -0.04 2.28 2.18 2rmxA12 PRO 115 HB3 -0.04 -0.03 0.04 -0.04 2.02 1.95 2rmxA12 PRO 115 HG2 -0.03 0.10 0.03 -0.04 2.03 2.09 2rmxA12 PRO 115 HG3 -0.06 0.06 0.02 -0.04 2.03 2.01 2rmxA12 PRO 115 HD2 -0.04 0.15 0.17 -0.04 3.68 3.92 2rmxA12 PRO 115 HD3 -0.06 0.04 0.13 -0.04 3.65 3.72 2rmxA12 SER 116 H 0.01 -0.01 0.14 -0.55 8.46 8.05 2rmxA12 SER 116 HA 0.01 0.27 0.88 -0.75 4.49 4.88 2rmxA12 SER 116 HB2 0.02 -0.02 -0.00 -0.04 3.95 3.91 2rmxA12 SER 116 HB3 0.02 0.10 -0.01 -0.04 3.93 4.00 2rmxA12 SER 117 H 0.01 -0.00 0.14 -0.55 8.46 8.06 2rmxA12 SER 117 HA 0.01 0.03 0.47 -0.75 4.49 4.25 2rmxA12 SER 117 HB2 0.01 0.01 0.05 -0.04 3.95 3.98 2rmxA12 SER 117 HB3 0.02 -0.02 0.15 -0.04 3.93 4.03 2rmxA12 GLY 118 H 0.00 0.10 0.14 -0.55 8.43 8.13 2rmxA12 GLY 118 HA2 -0.00 0.01 0.19 -0.51 4.01 3.70 2rmxA12 GLY 118 HA3 -0.01 0.13 0.35 -0.51 4.01 3.97