============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 20 0.840 -6.778 4.258 -6.150 -99.200 -91.000 TRP 24 1.040 -9.684 16.736 -3.559 -99.200 -91.000 TRP6 24 1.020 -8.620 16.108 -1.556 -99.200 -91.000 TRP 32 1.040 -7.304 7.830 -7.720 -99.200 -91.000 TRP6 32 1.020 -9.248 7.472 -9.006 -99.200 -91.000 TYR 46 0.840 -11.199 9.166 4.802 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x3pA12 ALA 1 HA -0.08 -0.03 0.16 -0.75 4.34 3.63 1x3pA12 ALA 1 HB3 -0.08 -0.01 0.03 -0.04 1.41 1.31 1x3pA12 VAL 2 H -0.35 0.32 0.13 -0.55 8.24 7.78 1x3pA12 VAL 2 HA -0.22 0.15 0.67 -0.75 4.13 3.98 1x3pA12 VAL 2 HB -0.24 -0.10 0.10 -0.04 2.12 1.84 1x3pA12 VAL 2 HG13 -0.14 0.01 -0.24 -0.04 0.97 0.56 1x3pA12 VAL 2 HG23 -0.36 -0.01 -0.16 -0.04 0.95 0.38 1x3pA12 ALA 3 H -0.31 0.25 0.08 -0.55 8.40 7.88 1x3pA12 ALA 3 HA -1.92 0.07 0.69 -0.75 4.34 2.43 1x3pA12 ALA 3 HB3 0.03 0.02 -0.08 -0.04 1.41 1.34 1x3pA12 GLU 4 H -0.05 0.07 0.10 -0.55 8.60 8.18 1x3pA12 GLU 4 HA 0.06 0.26 0.99 -0.75 4.29 4.84 1x3pA12 GLU 4 HB2 0.09 -0.20 0.22 -0.04 2.09 2.16 1x3pA12 GLU 4 HB3 0.05 0.06 0.05 -0.04 1.99 2.11 1x3pA12 GLU 4 HG2 -0.05 0.09 -0.07 -0.04 2.34 2.27 1x3pA12 GLU 4 HG3 -0.16 -0.10 -0.25 -0.04 2.34 1.79 1x3pA12 SER 5 H 0.45 -0.08 0.22 -0.55 8.46 8.50 1x3pA12 SER 5 HA 0.11 0.24 0.88 -0.75 4.49 4.98 1x3pA12 SER 5 HB2 0.13 -0.10 -0.25 -0.04 3.95 3.69 1x3pA12 SER 5 HB3 0.02 0.11 -0.06 -0.04 3.93 3.96 1x3pA12 VAL 6 H -0.06 0.26 0.05 -0.55 8.24 7.95 1x3pA12 VAL 6 HA -0.49 -0.12 0.65 -0.75 4.13 3.41 1x3pA12 VAL 6 HB -0.67 0.02 0.04 -0.04 2.12 1.46 1x3pA12 VAL 6 HG13 -0.28 -0.03 -0.32 -0.04 0.97 0.31 1x3pA12 VAL 6 HG23 0.07 0.08 0.04 -0.04 0.95 1.10 1x3pA12 ILE 7 H -0.37 0.06 0.04 -0.55 8.25 7.42 1x3pA12 ILE 7 HA -0.38 0.15 0.67 -0.75 4.18 3.86 1x3pA12 ILE 7 HB -0.03 0.02 0.20 -0.04 1.89 2.03 1x3pA12 ILE 7 HG12 -0.13 -0.05 -0.07 -0.04 1.49 1.20 1x3pA12 ILE 7 HG13 -0.10 0.02 0.12 -0.04 1.21 1.21 1x3pA12 ILE 7 HG23 -0.01 -0.02 -0.16 -0.04 0.93 0.70 1x3pA12 ILE 7 HD13 -0.03 0.01 0.01 -0.04 0.88 0.83 1x3pA12 GLY 8 H -0.28 0.13 0.13 -0.55 8.43 7.87 1x3pA12 GLY 8 HA2 -0.04 0.14 0.84 -0.51 4.01 4.45 1x3pA12 GLY 8 HA3 -0.09 0.03 0.35 -0.51 4.01 3.79 1x3pA12 LYS 9 H 0.03 0.37 0.27 -0.55 8.42 8.54 1x3pA12 LYS 9 HA 0.10 0.21 0.89 -0.75 4.32 4.77 1x3pA12 LYS 9 HB2 0.07 0.16 -0.01 -0.04 1.87 2.05 1x3pA12 LYS 9 HB3 0.08 -0.07 0.16 -0.04 1.79 1.92 1x3pA12 LYS 9 HG2 0.11 0.16 -0.56 -0.04 1.46 1.14 1x3pA12 LYS 9 HG3 0.13 -0.01 -0.26 -0.04 1.46 1.28 1x3pA12 LYS 9 HD2 0.16 0.15 0.03 -0.04 1.69 1.99 1x3pA12 LYS 9 HD3 0.35 -0.04 -0.04 -0.04 1.68 1.92 1x3pA12 LYS 9 HE2 0.07 -0.01 -0.25 -0.04 2.99 2.76 1x3pA12 LYS 9 HE3 0.10 -0.01 -0.42 -0.04 2.99 2.62 1x3pA12 ARG 10 H 0.05 0.20 0.40 -0.55 8.46 8.57 1x3pA12 ARG 10 HA 0.03 0.24 0.75 -0.75 4.34 4.61 1x3pA12 ARG 10 HB2 0.02 -0.33 0.23 -0.04 1.90 1.77 1x3pA12 ARG 10 HB3 0.01 0.08 0.19 -0.04 1.80 2.05 1x3pA12 ARG 10 HG2 0.06 0.01 -0.15 -0.04 1.67 1.55 1x3pA12 ARG 10 HG3 0.02 0.02 -0.05 -0.04 1.67 1.62 1x3pA12 ARG 10 HD2 0.02 0.01 0.03 -0.04 3.22 3.24 1x3pA12 ARG 10 HD3 0.03 0.07 -0.00 -0.04 3.22 3.28 1x3pA12 VAL 11 H 0.04 -0.01 -0.39 -0.55 8.24 7.33 1x3pA12 VAL 11 HA 0.02 0.18 0.49 -0.75 4.13 4.06 1x3pA12 VAL 11 HB 0.02 -0.00 0.16 -0.04 2.12 2.25 1x3pA12 VAL 11 HG13 0.01 -0.03 0.19 -0.04 0.97 1.10 1x3pA12 VAL 11 HG23 0.01 0.02 -0.36 -0.04 0.95 0.57 1x3pA12 GLY 12 H 0.02 0.20 0.11 -0.55 8.43 8.21 1x3pA12 GLY 12 HA2 0.04 0.24 0.76 -0.51 4.01 4.54 1x3pA12 GLY 12 HA3 0.02 0.05 0.30 -0.51 4.01 3.86 1x3pA12 ASP 13 H 0.02 0.20 0.06 -0.55 8.40 8.13 1x3pA12 ASP 13 HA 0.01 0.16 0.61 -0.75 4.63 4.65 1x3pA12 ASP 13 HB2 0.00 -0.01 0.07 -0.04 2.71 2.73 1x3pA12 ASP 13 HB3 -0.03 0.00 0.17 -0.04 2.70 2.80 1x3pA12 ASP 14 H 0.00 0.17 -0.72 -0.55 8.40 7.31 1x3pA12 ASP 14 HA -0.01 0.28 0.89 -0.75 4.63 5.04 1x3pA12 ASP 14 HB2 -0.00 -0.13 0.07 -0.04 2.71 2.61 1x3pA12 ASP 14 HB3 -0.00 0.09 0.03 -0.04 2.70 2.78 1x3pA12 GLY 15 H -0.00 0.04 0.08 -0.55 8.43 8.00 1x3pA12 GLY 15 HA2 -0.01 0.24 0.62 -0.51 4.01 4.36 1x3pA12 GLY 15 HA3 -0.01 0.06 0.33 -0.51 4.01 3.89 1x3pA12 LYS 16 H -0.00 0.00 -0.01 -0.55 8.42 7.85 1x3pA12 LYS 16 HA -0.00 0.27 0.74 -0.75 4.32 4.57 1x3pA12 LYS 16 HB2 -0.00 0.07 -0.13 -0.04 1.87 1.77 1x3pA12 LYS 16 HB3 0.00 -0.11 0.16 -0.04 1.79 1.80 1x3pA12 LYS 16 HG2 -0.00 -0.02 0.11 -0.04 1.46 1.51 1x3pA12 LYS 16 HG3 -0.00 0.09 0.08 -0.04 1.46 1.59 1x3pA12 LYS 16 HD2 -0.00 0.02 0.02 -0.04 1.69 1.69 1x3pA12 LYS 16 HD3 -0.00 -0.06 0.05 -0.04 1.68 1.63 1x3pA12 LYS 16 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.96 1x3pA12 LYS 16 HE3 -0.00 0.04 0.02 -0.04 2.99 3.00 1x3pA12 THR 17 H -0.00 0.19 -0.05 -0.55 8.28 7.87 1x3pA12 THR 17 HA 0.01 0.03 0.55 -0.75 4.39 4.22 1x3pA12 THR 17 HB 0.01 0.07 -0.00 -0.04 4.32 4.36 1x3pA12 THR 17 HG23 -0.01 0.03 -0.31 -0.04 1.22 0.89 1x3pA12 ILE 18 H 0.00 -0.11 0.08 -0.55 8.25 7.67 1x3pA12 ILE 18 HA -0.03 0.25 0.76 -0.75 4.18 4.40 1x3pA12 ILE 18 HB -0.00 -0.07 -0.08 -0.04 1.89 1.69 1x3pA12 ILE 18 HG12 -0.02 0.02 0.01 -0.04 1.49 1.47 1x3pA12 ILE 18 HG13 -0.01 0.09 -0.68 -0.04 1.21 0.57 1x3pA12 ILE 18 HG23 -0.02 0.01 -0.13 -0.04 0.93 0.75 1x3pA12 ILE 18 HD13 -0.01 0.02 -0.05 -0.04 0.88 0.80 1x3pA12 GLU 19 H 0.01 -0.13 0.28 -0.55 8.60 8.22 1x3pA12 GLU 19 HA -0.12 0.18 0.80 -0.75 4.29 4.40 1x3pA12 GLU 19 HB2 -0.02 0.01 -0.30 -0.04 2.09 1.74 1x3pA12 GLU 19 HB3 0.06 0.06 -0.13 -0.04 1.99 1.93 1x3pA12 GLU 19 HG2 -0.04 0.04 -0.00 -0.04 2.34 2.30 1x3pA12 GLU 19 HG3 -0.11 -0.12 0.13 -0.04 2.34 2.20 1x3pA12 TYR 20 H 0.02 0.21 0.14 -0.55 8.29 8.10 1x3pA12 TYR 20 HA 0.07 0.13 0.55 -0.75 4.56 4.56 1x3pA12 TYR 20 HB2 0.23 -0.11 -0.49 -0.04 3.06 2.65 1x3pA12 TYR 20 HB3 0.06 -0.21 -0.39 -0.04 2.98 2.39 1x3pA12 TYR 20 HD2 -0.05 -0.00 -0.34 -0.04 7.15 6.71 1x3pA12 TYR 20 HE2 -0.44 0.07 0.01 -0.04 6.85 6.45 1x3pA12 LEU 21 H 0.16 0.51 0.29 -0.55 8.37 8.78 1x3pA12 LEU 21 HA 0.30 0.23 0.65 -0.75 4.35 4.76 1x3pA12 LEU 21 HB2 0.04 -0.21 -0.18 -0.04 1.64 1.24 1x3pA12 LEU 21 HB3 0.04 0.06 -0.02 -0.04 1.64 1.68 1x3pA12 LEU 21 HG 0.26 0.31 -0.17 -0.04 1.64 1.99 1x3pA12 LEU 21 HD13 0.12 -0.01 -0.63 -0.04 0.93 0.36 1x3pA12 LEU 21 HD23 0.09 0.01 -0.10 -0.04 0.89 0.85 1x3pA12 VAL 22 H -0.32 0.53 -0.06 -0.55 8.24 7.84 1x3pA12 VAL 22 HA -0.45 0.16 0.88 -0.75 4.13 3.97 1x3pA12 VAL 22 HB -0.60 -0.14 -0.47 -0.04 2.12 0.87 1x3pA12 VAL 22 HG13 -1.60 0.02 -0.15 -0.04 0.97 -0.80 1x3pA12 VAL 22 HG23 -0.43 0.07 -0.42 -0.04 0.95 0.12 1x3pA12 LYS 23 H -0.61 0.13 -0.00 -0.55 8.42 7.38 1x3pA12 LYS 23 HA -0.34 0.06 0.70 -0.75 4.32 3.99 1x3pA12 LYS 23 HB2 -0.20 -0.08 0.01 -0.04 1.87 1.56 1x3pA12 LYS 23 HB3 -0.13 0.13 0.12 -0.04 1.79 1.86 1x3pA12 LYS 23 HG2 -0.11 0.04 -0.00 -0.04 1.46 1.34 1x3pA12 LYS 23 HG3 -0.20 -0.02 0.08 -0.04 1.46 1.28 1x3pA12 LYS 23 HD2 -0.11 0.03 -0.25 -0.04 1.69 1.32 1x3pA12 LYS 23 HD3 -0.22 -0.23 -0.93 -0.04 1.68 0.26 1x3pA12 LYS 23 HE2 -0.09 0.05 -0.11 -0.04 2.99 2.79 1x3pA12 LYS 23 HE3 -0.14 -0.12 -0.27 -0.04 2.99 2.42 1x3pA12 TRP 24 H -0.56 0.01 -0.06 -0.55 7.97 6.82 1x3pA12 TRP 24 HA -0.07 0.14 0.46 -0.75 4.62 4.39 1x3pA12 TRP 24 HB2 -0.07 0.14 -0.06 -0.04 3.23 3.20 1x3pA12 TRP 24 HB3 -0.06 -0.10 0.15 -0.04 3.23 3.19 1x3pA12 TRP 24 HD1 -0.11 0.09 -0.07 -0.04 7.22 7.09 1x3pA12 TRP 24 HE1 -0.13 0.02 -0.02 -0.04 10.20 10.03 1x3pA12 TRP 24 HE3 -0.06 -0.19 0.20 -0.04 7.59 7.51 1x3pA12 TRP 24 HZ2 -0.06 0.01 -0.00 -0.04 7.44 7.34 1x3pA12 TRP 24 HZ3 -0.03 0.01 -0.26 -0.04 7.13 6.80 1x3pA12 TRP 24 HH2 -0.03 -0.05 -0.07 -0.04 7.19 7.01 1x3pA12 THR 25 H 0.28 -0.03 0.21 -0.55 8.28 8.18 1x3pA12 THR 25 HA 0.07 0.15 0.73 -0.75 4.39 4.59 1x3pA12 THR 25 HB 0.09 -0.04 0.08 -0.04 4.32 4.41 1x3pA12 THR 25 HG23 0.04 -0.00 0.05 -0.04 1.22 1.27 1x3pA12 ASP 26 H 0.03 0.16 0.14 -0.55 8.40 8.18 1x3pA12 ASP 26 HA 0.02 0.01 0.29 -0.75 4.63 4.19 1x3pA12 ASP 26 HB2 0.01 -0.07 -0.13 -0.04 2.71 2.49 1x3pA12 ASP 26 HB3 0.02 0.26 0.20 -0.04 2.70 3.14 1x3pA12 MET 27 H 0.04 0.15 -0.39 -0.55 8.47 7.72 1x3pA12 MET 27 HA 0.01 0.01 0.33 -0.75 4.52 4.12 1x3pA12 MET 27 HB2 0.04 0.26 -0.10 -0.04 2.15 2.30 1x3pA12 MET 27 HB3 0.11 -0.12 -0.33 -0.04 2.03 1.65 1x3pA12 MET 27 HG2 0.03 0.12 -0.38 -0.04 2.63 2.36 1x3pA12 MET 27 HG3 0.01 -0.01 0.02 -0.04 2.56 2.54 1x3pA12 MET 27 HE3 0.01 0.04 -0.00 -0.04 2.10 2.10 1x3pA12 SER 28 H -0.01 0.14 0.06 -0.55 8.46 8.11 1x3pA12 SER 28 HA -0.07 0.12 0.73 -0.75 4.49 4.51 1x3pA12 SER 28 HB2 -0.05 -0.01 0.07 -0.04 3.95 3.91 1x3pA12 SER 28 HB3 -0.03 -0.01 0.01 -0.04 3.93 3.86 1x3pA12 ASP 29 H -0.14 0.08 0.16 -0.55 8.40 7.95 1x3pA12 ASP 29 HA -0.25 0.06 0.45 -0.75 4.63 4.14 1x3pA12 ASP 29 HB2 -0.09 0.12 -0.06 -0.04 2.71 2.64 1x3pA12 ASP 29 HB3 -0.15 0.04 0.05 -0.04 2.70 2.59 1x3pA12 ALA 30 H -0.45 0.24 0.03 -0.55 8.40 7.68 1x3pA12 ALA 30 HA -0.16 0.28 0.88 -0.75 4.34 4.59 1x3pA12 ALA 30 HB3 -0.10 -0.03 -0.09 -0.04 1.41 1.15 1x3pA12 THR 31 H -0.60 -0.04 0.00 -0.55 8.28 7.09 1x3pA12 THR 31 HA -1.07 0.31 0.86 -0.75 4.39 3.72 1x3pA12 THR 31 HB -0.23 -0.05 0.17 -0.04 4.32 4.17 1x3pA12 THR 31 HG23 -0.10 0.03 0.06 -0.04 1.22 1.18 1x3pA12 TRP 32 H -0.24 0.29 0.12 -0.55 7.97 7.59 1x3pA12 TRP 32 HA -0.26 -0.15 0.46 -0.75 4.62 3.91 1x3pA12 TRP 32 HB2 -0.42 0.07 -0.32 -0.04 3.23 2.52 1x3pA12 TRP 32 HB3 -0.70 -0.02 -0.41 -0.04 3.23 2.06 1x3pA12 TRP 32 HD1 -0.28 -0.01 -0.12 -0.04 7.22 6.77 1x3pA12 TRP 32 HE1 -0.17 0.02 -0.06 -0.04 10.20 9.95 1x3pA12 TRP 32 HE3 -0.31 0.04 0.09 -0.04 7.59 7.36 1x3pA12 TRP 32 HZ2 -0.11 -0.00 -0.03 -0.04 7.44 7.25 1x3pA12 TRP 32 HZ3 -0.12 -0.04 0.03 -0.04 7.13 6.96 1x3pA12 TRP 32 HH2 -0.09 -0.01 -0.02 -0.04 7.19 7.02 1x3pA12 GLU 33 H 0.13 -0.03 -0.16 -0.55 8.60 8.00 1x3pA12 GLU 33 HA 0.05 0.16 0.71 -0.75 4.29 4.46 1x3pA12 GLU 33 HB2 -0.01 0.37 0.29 -0.04 2.09 2.70 1x3pA12 GLU 33 HB3 0.12 0.03 0.04 -0.04 1.99 2.14 1x3pA12 GLU 33 HG2 -0.34 -0.13 -0.03 -0.04 2.34 1.80 1x3pA12 GLU 33 HG3 -0.61 -0.06 -0.02 -0.04 2.34 1.62 1x3pA12 PRO 34 HA 0.10 0.23 0.27 -0.51 4.44 4.53 1x3pA12 PRO 34 HB2 0.11 -0.21 -0.20 -0.04 2.28 1.94 1x3pA12 PRO 34 HB3 0.03 0.07 -0.13 -0.04 2.02 1.96 1x3pA12 PRO 34 HG2 0.12 0.21 -0.02 -0.04 2.03 2.30 1x3pA12 PRO 34 HG3 0.10 0.13 0.05 -0.04 2.03 2.28 1x3pA12 PRO 34 HD2 0.15 -0.01 0.48 -0.04 3.68 4.26 1x3pA12 PRO 34 HD3 0.16 0.17 0.11 -0.04 3.65 4.05 1x3pA12 GLN 35 H -0.12 -0.01 -0.08 -0.55 8.47 7.71 1x3pA12 GLN 35 HA -0.05 0.13 0.40 -0.75 4.36 4.09 1x3pA12 GLN 35 HB2 -0.83 0.01 0.21 -0.04 2.15 1.50 1x3pA12 GLN 35 HB3 -0.25 0.06 0.09 -0.04 2.02 1.87 1x3pA12 GLN 35 HG2 -0.25 0.01 -0.03 -0.04 2.40 2.09 1x3pA12 GLN 35 HG3 -0.75 -0.22 0.11 -0.04 2.39 1.49 1x3pA12 GLN 35 HE21 -0.18 0.04 -0.01 -0.04 6.97 6.78 1x3pA12 GLN 35 HE22 -0.18 0.02 0.03 -0.04 7.69 7.52 1x3pA12 ASP 36 H 0.15 1.10 -0.16 -0.55 8.40 8.94 1x3pA12 ASP 36 HA 0.23 -0.01 0.67 -0.75 4.63 4.77 1x3pA12 ASP 36 HB2 0.46 -0.23 -0.72 -0.04 2.71 2.18 1x3pA12 ASP 36 HB3 0.21 0.10 0.16 -0.04 2.70 3.13 1x3pA12 ASN 37 H 0.11 0.04 -0.01 -0.55 8.53 8.12 1x3pA12 ASN 37 HA 0.10 0.19 0.69 -0.75 4.76 4.98 1x3pA12 ASN 37 HB2 0.06 0.14 -0.25 -0.04 2.88 2.79 1x3pA12 ASN 37 HB3 0.06 -0.22 -0.28 -0.04 2.79 2.31 1x3pA12 ASN 37 HD21 0.07 -0.10 0.09 -0.04 7.03 7.05 1x3pA12 ASN 37 HD22 0.05 0.04 0.05 -0.04 7.74 7.84 1x3pA12 VAL 38 H 0.13 0.06 -0.54 -0.55 8.24 7.34 1x3pA12 VAL 38 HA 0.08 0.13 0.39 -0.75 4.13 3.98 1x3pA12 VAL 38 HB 0.12 0.01 0.05 -0.04 2.12 2.26 1x3pA12 VAL 38 HG13 0.16 0.01 -0.08 -0.04 0.97 1.01 1x3pA12 VAL 38 HG23 0.09 0.03 -0.03 -0.04 0.95 1.00 1x3pA12 ASP 39 H 0.07 0.22 0.08 -0.55 8.40 8.22 1x3pA12 ASP 39 HA 0.05 0.11 0.39 -0.75 4.63 4.43 1x3pA12 ASP 39 HB2 0.12 0.05 -0.26 -0.04 2.71 2.58 1x3pA12 ASP 39 HB3 0.13 -0.13 0.42 -0.04 2.70 3.08 1x3pA12 SER 40 H 0.09 0.49 -0.57 -0.55 8.46 7.93 1x3pA12 SER 40 HA 0.07 0.01 0.21 -0.75 4.49 4.03 1x3pA12 SER 40 HB2 0.05 0.02 -0.24 -0.04 3.95 3.74 1x3pA12 SER 40 HB3 0.04 0.23 0.27 -0.04 3.93 4.44 1x3pA12 THR 41 H 0.09 -0.10 -0.21 -0.55 8.28 7.51 1x3pA12 THR 41 HA 0.06 0.33 0.94 -0.75 4.39 4.96 1x3pA12 THR 41 HB 0.07 -0.15 0.07 -0.04 4.32 4.27 1x3pA12 THR 41 HG23 0.05 0.03 -0.11 -0.04 1.22 1.15 1x3pA12 LEU 42 H 0.14 0.10 0.10 -0.55 8.37 8.16 1x3pA12 LEU 42 HA 0.18 0.24 0.66 -0.75 4.35 4.68 1x3pA12 LEU 42 HB2 0.29 -0.04 -0.07 -0.04 1.64 1.78 1x3pA12 LEU 42 HB3 0.23 0.04 -0.05 -0.04 1.64 1.82 1x3pA12 LEU 42 HG 0.13 -0.06 -0.04 -0.04 1.64 1.63 1x3pA12 LEU 42 HD13 0.18 0.02 -0.30 -0.04 0.93 0.80 1x3pA12 LEU 42 HD23 0.12 0.03 -0.12 -0.04 0.89 0.87 1x3pA12 VAL 43 H 0.16 -0.10 -0.07 -0.55 8.24 7.67 1x3pA12 VAL 43 HA 0.15 0.14 0.71 -0.75 4.13 4.37 1x3pA12 VAL 43 HB 0.13 -0.03 0.14 -0.04 2.12 2.32 1x3pA12 VAL 43 HG13 0.11 -0.04 0.12 -0.04 0.97 1.12 1x3pA12 VAL 43 HG23 0.21 -0.09 0.02 -0.04 0.95 1.05 1x3pA12 LEU 44 H 0.11 0.01 -0.06 -0.55 8.37 7.89 1x3pA12 LEU 44 HA 0.08 0.13 0.23 -0.75 4.35 4.04 1x3pA12 LEU 44 HB2 0.07 -0.00 0.03 -0.04 1.64 1.69 1x3pA12 LEU 44 HB3 0.07 0.02 -0.29 -0.04 1.64 1.39 1x3pA12 LEU 44 HG 0.04 0.01 -0.35 -0.04 1.64 1.30 1x3pA12 LEU 44 HD13 0.04 0.01 -0.02 -0.04 0.93 0.92 1x3pA12 LEU 44 HD23 0.03 0.02 -0.05 -0.04 0.89 0.85 1x3pA12 LEU 45 H 0.10 0.02 -1.03 -0.55 8.37 6.92 1x3pA12 LEU 45 HA -0.01 0.11 0.42 -0.75 4.35 4.12 1x3pA12 LEU 45 HB2 0.03 -0.00 0.00 -0.04 1.64 1.64 1x3pA12 LEU 45 HB3 -0.15 0.01 -0.01 -0.04 1.64 1.45 1x3pA12 LEU 45 HG 0.06 0.15 -0.08 -0.04 1.64 1.73 1x3pA12 LEU 45 HD13 0.04 -0.03 0.04 -0.04 0.93 0.94 1x3pA12 LEU 45 HD23 -0.00 -0.01 -0.05 -0.04 0.89 0.78 1x3pA12 TYR 46 H 0.29 0.28 -0.02 -0.55 8.29 8.29 1x3pA12 TYR 46 HA 0.02 0.05 0.44 -0.75 4.56 4.32 1x3pA12 TYR 46 HB2 0.02 0.07 0.07 -0.04 3.06 3.18 1x3pA12 TYR 46 HB3 0.02 -0.09 0.06 -0.04 2.98 2.93 1x3pA12 TYR 46 HD2 0.01 0.09 0.09 -0.04 7.15 7.31 1x3pA12 TYR 46 HE2 0.01 -0.04 0.10 -0.04 6.85 6.88 1x3pA12 GLN 47 H 0.13 0.44 -0.87 -0.55 8.47 7.62 1x3pA12 GLN 47 HA 0.08 -0.14 0.76 -0.75 4.36 4.31 1x3pA12 GLN 47 HB2 0.12 0.34 -0.03 -0.04 2.15 2.53 1x3pA12 GLN 47 HB3 0.09 -0.16 -0.22 -0.04 2.02 1.69 1x3pA12 GLN 47 HG2 0.04 -0.02 0.25 -0.04 2.40 2.63 1x3pA12 GLN 47 HG3 0.07 -0.35 -0.16 -0.04 2.39 1.91 1x3pA12 GLN 47 HE21 0.04 -0.41 -0.12 -0.04 6.97 6.43 1x3pA12 GLN 47 HE22 0.03 0.16 0.06 -0.04 7.69 7.91 1x3pA12 GLN 48 H 0.03 0.53 -0.34 -0.55 8.47 8.14 1x3pA12 GLN 48 HA 0.01 0.03 0.40 -0.75 4.36 4.05 1x3pA12 GLN 48 HB2 -0.01 -0.08 0.06 -0.04 2.15 2.08 1x3pA12 GLN 48 HB3 -0.01 0.01 0.23 -0.04 2.02 2.21 1x3pA12 GLN 48 HG2 -0.04 -0.02 0.03 -0.04 2.40 2.33 1x3pA12 GLN 48 HG3 -0.02 -0.03 -0.32 -0.04 2.39 1.98 1x3pA12 GLN 48 HE21 -0.11 -0.05 -0.05 -0.04 6.97 6.72 1x3pA12 GLN 48 HE22 -0.10 -0.06 -0.02 -0.04 7.69 7.46 1x3pA12 GLN 49 H 0.02 0.14 -0.64 -0.55 8.47 7.44 1x3pA12 GLN 49 HA 0.00 0.03 0.30 -0.75 4.36 3.94 1x3pA12 GLN 49 HB2 0.04 0.04 0.04 -0.04 2.15 2.22 1x3pA12 GLN 49 HB3 0.02 -0.17 -0.09 -0.04 2.02 1.73 1x3pA12 GLN 49 HG2 0.04 0.21 0.02 -0.04 2.40 2.62 1x3pA12 GLN 49 HG3 0.04 -0.09 -0.03 -0.04 2.39 2.27 1x3pA12 GLN 49 HE21 0.01 0.07 -0.02 -0.04 6.97 6.99 1x3pA12 GLN 49 HE22 -0.01 0.14 -0.56 -0.04 7.69 7.22 1x3pA12 GLN 50 H 0.03 -0.04 -0.33 -0.55 8.47 7.58 1x3pA12 GLN 50 HA -0.02 0.16 0.64 -0.75 4.36 4.38 1x3pA12 GLN 50 HB2 0.01 0.25 -0.39 -0.04 2.15 1.98 1x3pA12 GLN 50 HB3 -0.05 -0.02 -0.24 -0.04 2.02 1.67 1x3pA12 GLN 50 HG2 0.01 -0.03 -0.26 -0.04 2.40 2.08 1x3pA12 GLN 50 HG3 -0.05 -0.35 -0.30 -0.04 2.39 1.66 1x3pA12 GLN 50 HE21 -0.07 0.06 -0.14 -0.04 6.97 6.79 1x3pA12 GLN 50 HE22 -0.07 0.02 -0.14 -0.04 7.69 7.46 1x3pA12 PRO 51 HA 0.00 0.13 0.36 -0.51 4.44 4.42 1x3pA12 PRO 51 HB2 -0.01 -0.05 0.23 -0.04 2.28 2.40 1x3pA12 PRO 51 HB3 -0.00 0.01 0.11 -0.04 2.02 2.10 1x3pA12 PRO 51 HG2 -0.01 -0.04 0.08 -0.04 2.03 2.01 1x3pA12 PRO 51 HG3 -0.01 0.12 0.04 -0.04 2.03 2.14 1x3pA12 PRO 51 HD2 -0.02 -0.02 0.09 -0.04 3.68 3.68 1x3pA12 PRO 51 HD3 -0.01 0.52 0.28 -0.04 3.65 4.40 1x3pA12 MET 52 H 0.01 0.85 0.30 -0.55 8.47 9.09 1x3pA12 MET 52 HA 0.00 0.21 0.78 -0.75 4.52 4.75 1x3pA12 MET 52 HB2 0.03 -0.10 -0.08 -0.04 2.15 1.96 1x3pA12 MET 52 HB3 0.00 -0.09 0.05 -0.04 2.03 1.96 1x3pA12 MET 52 HG2 -0.01 0.21 -0.36 -0.04 2.63 2.42 1x3pA12 MET 52 HG3 -0.05 -0.09 -0.12 -0.04 2.56 2.26 1x3pA12 MET 52 HE3 -0.04 -0.01 -0.06 -0.04 2.10 1.94 1x3pA12 ASN 53 H 0.02 0.17 0.04 -0.55 8.53 8.22 1x3pA12 ASN 53 HA 0.04 0.21 0.60 -0.75 4.76 4.86 1x3pA12 ASN 53 HB2 0.02 0.00 0.02 -0.04 2.88 2.88 1x3pA12 ASN 53 HB3 0.03 -0.00 0.16 -0.04 2.79 2.94 1x3pA12 ASN 53 HD21 0.02 -0.04 -0.01 -0.04 7.03 6.96 1x3pA12 ASN 53 HD22 0.01 0.02 -0.05 -0.04 7.74 7.69 1x3pA12 GLU 54 H 0.06 0.15 -0.10 -0.55 8.60 8.16 1x3pA12 GLU 54 HA 0.11 0.03 0.17 -0.75 4.29 3.85 1x3pA12 GLU 54 HB2 0.09 -0.17 -0.47 -0.04 2.09 1.50 1x3pA12 GLU 54 HB3 0.07 0.37 0.16 -0.04 1.99 2.56 1x3pA12 GLU 54 HG2 0.15 -0.08 0.05 -0.04 2.34 2.43 1x3pA12 GLU 54 HG3 0.10 0.00 -0.02 -0.04 2.34 2.39