============================================================================= 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 -6.654 4.412 -6.145 -99.200 -91.000 TRP 24 1.040 -10.763 18.008 -4.041 -99.200 -91.000 TRP6 24 1.020 -9.316 17.896 -2.188 -99.200 -91.000 TRP 32 1.040 -7.128 7.853 -7.837 -99.200 -91.000 TRP6 32 1.020 -9.157 7.653 -9.022 -99.200 -91.000 TYR 46 0.840 -10.986 9.492 5.217 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x3pA10 ALA 1 HA -0.10 -0.10 0.23 -0.75 4.34 3.62 1x3pA10 ALA 1 HB3 -0.02 -0.01 0.02 -0.04 1.41 1.36 1x3pA10 VAL 2 H -0.25 0.17 0.14 -0.55 8.24 7.75 1x3pA10 VAL 2 HA -0.12 0.18 0.72 -0.75 4.13 4.16 1x3pA10 VAL 2 HB -0.15 0.14 -0.13 -0.04 2.12 1.95 1x3pA10 VAL 2 HG13 -0.35 -0.02 -0.11 -0.04 0.97 0.45 1x3pA10 VAL 2 HG23 -0.16 -0.01 -0.05 -0.04 0.95 0.68 1x3pA10 ALA 3 H -0.11 0.28 0.14 -0.55 8.40 8.17 1x3pA10 ALA 3 HA -0.22 0.09 0.89 -0.75 4.34 4.34 1x3pA10 ALA 3 HB3 0.19 0.02 -0.06 -0.04 1.41 1.53 1x3pA10 GLU 4 H 0.38 0.05 0.08 -0.55 8.60 8.56 1x3pA10 GLU 4 HA 0.07 0.29 0.98 -0.75 4.29 4.87 1x3pA10 GLU 4 HB2 0.14 -0.33 0.21 -0.04 2.09 2.07 1x3pA10 GLU 4 HB3 0.06 0.10 0.05 -0.04 1.99 2.16 1x3pA10 GLU 4 HG2 -0.16 -0.08 -0.38 -0.04 2.34 1.68 1x3pA10 GLU 4 HG3 -0.06 0.02 -0.06 -0.04 2.34 2.20 1x3pA10 SER 5 H 0.42 -0.06 0.18 -0.55 8.46 8.45 1x3pA10 SER 5 HA 0.10 0.23 0.91 -0.75 4.49 4.98 1x3pA10 SER 5 HB2 0.10 0.02 -0.57 -0.04 3.95 3.47 1x3pA10 SER 5 HB3 0.03 0.05 -0.03 -0.04 3.93 3.95 1x3pA10 VAL 6 H -0.02 0.26 0.04 -0.55 8.24 7.97 1x3pA10 VAL 6 HA -0.29 -0.04 0.67 -0.75 4.13 3.72 1x3pA10 VAL 6 HB -0.16 0.10 0.09 -0.04 2.12 2.11 1x3pA10 VAL 6 HG13 -0.38 -0.02 -0.03 -0.04 0.97 0.49 1x3pA10 VAL 6 HG23 0.05 0.02 -0.37 -0.04 0.95 0.61 1x3pA10 ILE 7 H -0.28 0.12 0.07 -0.55 8.25 7.60 1x3pA10 ILE 7 HA -0.92 0.14 0.74 -0.75 4.18 3.38 1x3pA10 ILE 7 HB -0.12 0.02 0.20 -0.04 1.89 1.95 1x3pA10 ILE 7 HG12 -0.05 0.05 -0.00 -0.04 1.49 1.45 1x3pA10 ILE 7 HG13 -0.13 -0.15 -0.18 -0.04 1.21 0.71 1x3pA10 ILE 7 HG23 -0.09 0.05 -0.00 -0.04 0.93 0.85 1x3pA10 ILE 7 HD13 -0.08 0.01 0.06 -0.04 0.88 0.83 1x3pA10 GLY 8 H -0.29 0.14 0.16 -0.55 8.43 7.89 1x3pA10 GLY 8 HA2 -0.05 0.20 1.04 -0.51 4.01 4.69 1x3pA10 GLY 8 HA3 -0.06 0.05 0.42 -0.51 4.01 3.91 1x3pA10 LYS 9 H 0.01 0.33 0.23 -0.55 8.42 8.44 1x3pA10 LYS 9 HA 0.06 0.34 1.04 -0.75 4.32 5.02 1x3pA10 LYS 9 HB2 0.05 0.03 0.03 -0.04 1.87 1.94 1x3pA10 LYS 9 HB3 0.04 -0.13 0.02 -0.04 1.79 1.69 1x3pA10 LYS 9 HG2 0.09 0.05 -0.10 -0.04 1.46 1.46 1x3pA10 LYS 9 HG3 0.07 -0.08 0.12 -0.04 1.46 1.53 1x3pA10 LYS 9 HD2 0.18 0.21 0.05 -0.04 1.69 2.09 1x3pA10 LYS 9 HD3 0.07 0.18 -0.32 -0.04 1.68 1.57 1x3pA10 LYS 9 HE2 0.10 -0.05 -0.08 -0.04 2.99 2.92 1x3pA10 LYS 9 HE3 0.03 -0.08 -0.29 -0.04 2.99 2.62 1x3pA10 ARG 10 H 0.03 0.07 0.37 -0.55 8.46 8.38 1x3pA10 ARG 10 HA 0.02 0.25 0.79 -0.75 4.34 4.64 1x3pA10 ARG 10 HB2 0.01 -0.15 0.22 -0.04 1.90 1.93 1x3pA10 ARG 10 HB3 -0.00 0.03 0.04 -0.04 1.80 1.83 1x3pA10 ARG 10 HG2 -0.01 0.02 -0.03 -0.04 1.67 1.61 1x3pA10 ARG 10 HG3 0.00 0.06 0.10 -0.04 1.67 1.79 1x3pA10 ARG 10 HD2 0.03 0.08 -0.11 -0.04 3.22 3.17 1x3pA10 ARG 10 HD3 0.03 -0.04 -0.16 -0.04 3.22 3.01 1x3pA10 VAL 11 H 0.02 -0.07 -0.15 -0.55 8.24 7.50 1x3pA10 VAL 11 HA 0.01 0.20 0.58 -0.75 4.13 4.17 1x3pA10 VAL 11 HB 0.01 0.03 0.21 -0.04 2.12 2.33 1x3pA10 VAL 11 HG13 0.00 -0.03 0.17 -0.04 0.97 1.07 1x3pA10 VAL 11 HG23 -0.00 -0.01 -0.30 -0.04 0.95 0.59 1x3pA10 GLY 12 H 0.01 0.20 0.11 -0.55 8.43 8.21 1x3pA10 GLY 12 HA2 0.03 0.25 0.76 -0.51 4.01 4.54 1x3pA10 GLY 12 HA3 0.02 0.02 0.34 -0.51 4.01 3.88 1x3pA10 ASP 13 H 0.04 0.20 0.09 -0.55 8.40 8.18 1x3pA10 ASP 13 HA 0.04 0.18 0.67 -0.75 4.63 4.76 1x3pA10 ASP 13 HB2 0.01 0.09 0.18 -0.04 2.71 2.94 1x3pA10 ASP 13 HB3 0.08 -0.01 0.07 -0.04 2.70 2.80 1x3pA10 ASP 14 H 0.01 -0.06 -0.70 -0.55 8.40 7.11 1x3pA10 ASP 14 HA 0.00 0.22 0.64 -0.75 4.63 4.73 1x3pA10 ASP 14 HB2 0.01 -0.12 0.10 -0.04 2.71 2.66 1x3pA10 ASP 14 HB3 0.00 0.10 0.04 -0.04 2.70 2.80 1x3pA10 GLY 15 H 0.00 0.05 0.00 -0.55 8.43 7.94 1x3pA10 GLY 15 HA2 -0.00 0.24 0.58 -0.51 4.01 4.31 1x3pA10 GLY 15 HA3 -0.00 0.06 0.33 -0.51 4.01 3.89 1x3pA10 LYS 16 H 0.00 0.06 -0.11 -0.55 8.42 7.82 1x3pA10 LYS 16 HA -0.01 0.21 0.55 -0.75 4.32 4.32 1x3pA10 LYS 16 HB2 -0.00 0.16 -0.12 -0.04 1.87 1.86 1x3pA10 LYS 16 HB3 0.00 -0.14 0.09 -0.04 1.79 1.71 1x3pA10 LYS 16 HG2 -0.00 -0.03 0.08 -0.04 1.46 1.46 1x3pA10 LYS 16 HG3 -0.01 0.08 0.07 -0.04 1.46 1.57 1x3pA10 LYS 16 HD2 -0.00 0.03 0.03 -0.04 1.69 1.70 1x3pA10 LYS 16 HD3 -0.00 -0.07 0.04 -0.04 1.68 1.61 1x3pA10 LYS 16 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.94 1x3pA10 LYS 16 HE3 -0.01 0.04 0.01 -0.04 2.99 2.99 1x3pA10 THR 17 H -0.00 0.18 0.01 -0.55 8.28 7.93 1x3pA10 THR 17 HA 0.01 0.04 0.63 -0.75 4.39 4.32 1x3pA10 THR 17 HB 0.01 0.10 0.02 -0.04 4.32 4.42 1x3pA10 THR 17 HG23 -0.01 0.02 -0.34 -0.04 1.22 0.85 1x3pA10 ILE 18 H -0.01 -0.13 0.15 -0.55 8.25 7.71 1x3pA10 ILE 18 HA -0.04 0.25 0.74 -0.75 4.18 4.37 1x3pA10 ILE 18 HB -0.02 -0.08 -0.13 -0.04 1.89 1.63 1x3pA10 ILE 18 HG12 -0.03 0.03 0.04 -0.04 1.49 1.49 1x3pA10 ILE 18 HG13 -0.02 0.10 -0.69 -0.04 1.21 0.57 1x3pA10 ILE 18 HG23 -0.04 0.01 -0.13 -0.04 0.93 0.73 1x3pA10 ILE 18 HD13 -0.02 0.01 -0.07 -0.04 0.88 0.76 1x3pA10 GLU 19 H -0.01 -0.16 0.30 -0.55 8.60 8.18 1x3pA10 GLU 19 HA -0.16 0.17 0.79 -0.75 4.29 4.33 1x3pA10 GLU 19 HB2 -0.02 -0.03 -0.14 -0.04 2.09 1.85 1x3pA10 GLU 19 HB3 0.04 0.13 -0.07 -0.04 1.99 2.05 1x3pA10 GLU 19 HG2 -0.27 -0.08 0.16 -0.04 2.34 2.11 1x3pA10 GLU 19 HG3 -0.13 0.21 -0.05 -0.04 2.34 2.34 1x3pA10 TYR 20 H -0.03 0.21 0.14 -0.55 8.29 8.05 1x3pA10 TYR 20 HA 0.05 0.19 0.68 -0.75 4.56 4.73 1x3pA10 TYR 20 HB2 0.22 -0.13 -0.46 -0.04 3.06 2.65 1x3pA10 TYR 20 HB3 0.05 -0.24 -0.35 -0.04 2.98 2.40 1x3pA10 TYR 20 HD2 -0.07 0.01 -0.32 -0.04 7.15 6.74 1x3pA10 TYR 20 HE2 -0.44 0.07 -0.01 -0.04 6.85 6.43 1x3pA10 LEU 21 H 0.16 0.42 0.28 -0.55 8.37 8.68 1x3pA10 LEU 21 HA 0.34 0.25 0.64 -0.75 4.35 4.82 1x3pA10 LEU 21 HB2 0.09 -0.01 -0.43 -0.04 1.64 1.26 1x3pA10 LEU 21 HB3 0.02 -0.06 -0.04 -0.04 1.64 1.52 1x3pA10 LEU 21 HG 0.09 0.02 -0.10 -0.04 1.64 1.61 1x3pA10 LEU 21 HD13 0.12 0.00 -0.01 -0.04 0.93 1.01 1x3pA10 LEU 21 HD23 0.24 0.01 -0.07 -0.04 0.89 1.03 1x3pA10 VAL 22 H -0.20 0.57 -0.08 -0.55 8.24 7.98 1x3pA10 VAL 22 HA -0.30 0.15 0.88 -0.75 4.13 4.10 1x3pA10 VAL 22 HB -0.48 -0.10 -0.46 -0.04 2.12 1.03 1x3pA10 VAL 22 HG13 -0.92 0.01 -0.16 -0.04 0.97 -0.14 1x3pA10 VAL 22 HG23 -0.27 0.07 -0.44 -0.04 0.95 0.28 1x3pA10 LYS 23 H -0.36 0.15 0.10 -0.55 8.42 7.76 1x3pA10 LYS 23 HA -0.28 -0.04 1.00 -0.75 4.32 4.25 1x3pA10 LYS 23 HB2 -0.13 0.04 0.11 -0.04 1.87 1.85 1x3pA10 LYS 23 HB3 -0.09 -0.02 0.08 -0.04 1.79 1.72 1x3pA10 LYS 23 HG2 -0.15 -0.14 -0.70 -0.04 1.46 0.44 1x3pA10 LYS 23 HG3 -0.08 0.14 -0.14 -0.04 1.46 1.34 1x3pA10 LYS 23 HD2 -0.16 0.03 0.03 -0.04 1.69 1.55 1x3pA10 LYS 23 HD3 -0.07 0.08 -0.14 -0.04 1.68 1.52 1x3pA10 LYS 23 HE2 -0.04 0.12 -0.04 -0.04 2.99 2.99 1x3pA10 LYS 23 HE3 -0.06 -0.22 0.06 -0.04 2.99 2.73 1x3pA10 TRP 24 H -0.28 0.03 0.07 -0.55 7.97 7.25 1x3pA10 TRP 24 HA -0.05 0.31 0.54 -0.75 4.62 4.66 1x3pA10 TRP 24 HB2 -0.05 -0.02 0.06 -0.04 3.23 3.17 1x3pA10 TRP 24 HB3 -0.04 -0.08 0.20 -0.04 3.23 3.27 1x3pA10 TRP 24 HD1 -0.08 0.07 -0.05 -0.04 7.22 7.11 1x3pA10 TRP 24 HE1 -0.09 0.08 -0.00 -0.04 10.20 10.15 1x3pA10 TRP 24 HE3 -0.03 -0.20 0.18 -0.04 7.59 7.50 1x3pA10 TRP 24 HZ2 -0.06 0.04 0.02 -0.04 7.44 7.41 1x3pA10 TRP 24 HZ3 -0.02 -0.09 0.05 -0.04 7.13 7.02 1x3pA10 TRP 24 HH2 -0.02 0.02 0.02 -0.04 7.19 7.16 1x3pA10 THR 25 H 0.29 0.14 0.17 -0.55 8.28 8.33 1x3pA10 THR 25 HA 0.09 0.24 0.64 -0.75 4.39 4.60 1x3pA10 THR 25 HB 0.10 -0.07 -0.00 -0.04 4.32 4.30 1x3pA10 THR 25 HG23 0.03 0.01 -0.03 -0.04 1.22 1.20 1x3pA10 ASP 26 H 0.15 -0.11 -0.71 -0.55 8.40 7.18 1x3pA10 ASP 26 HA 0.04 0.27 0.74 -0.75 4.63 4.92 1x3pA10 ASP 26 HB2 0.07 -0.08 -0.14 -0.04 2.71 2.52 1x3pA10 ASP 26 HB3 0.03 0.10 0.04 -0.04 2.70 2.83 1x3pA10 MET 27 H 0.06 0.11 -0.25 -0.55 8.47 7.85 1x3pA10 MET 27 HA -0.00 -0.10 0.32 -0.75 4.52 3.99 1x3pA10 MET 27 HB2 0.01 0.18 -0.11 -0.04 2.15 2.19 1x3pA10 MET 27 HB3 0.00 0.01 0.05 -0.04 2.03 2.05 1x3pA10 MET 27 HG2 0.02 -0.03 -0.22 -0.04 2.63 2.36 1x3pA10 MET 27 HG3 0.00 0.04 -0.08 -0.04 2.56 2.49 1x3pA10 MET 27 HE3 -0.01 0.01 -0.02 -0.04 2.10 2.04 1x3pA10 SER 28 H 0.00 -0.15 0.04 -0.55 8.46 7.81 1x3pA10 SER 28 HA -0.00 0.23 0.59 -0.75 4.49 4.55 1x3pA10 SER 28 HB2 0.02 0.07 0.11 -0.04 3.95 4.11 1x3pA10 SER 28 HB3 0.03 0.17 -0.29 -0.04 3.93 3.79 1x3pA10 ASP 29 H -0.07 -0.11 0.11 -0.55 8.40 7.78 1x3pA10 ASP 29 HA -0.21 0.07 0.47 -0.75 4.63 4.21 1x3pA10 ASP 29 HB2 -0.07 -0.05 -0.04 -0.04 2.71 2.51 1x3pA10 ASP 29 HB3 -0.09 0.18 -0.03 -0.04 2.70 2.72 1x3pA10 ALA 30 H -0.41 0.33 0.16 -0.55 8.40 7.94 1x3pA10 ALA 30 HA -0.14 0.25 0.70 -0.75 4.34 4.39 1x3pA10 ALA 30 HB3 -0.40 -0.04 0.04 -0.04 1.41 0.97 1x3pA10 THR 31 H -0.62 -0.06 0.03 -0.55 8.28 7.08 1x3pA10 THR 31 HA -1.26 0.30 0.78 -0.75 4.39 3.46 1x3pA10 THR 31 HB -0.38 -0.07 0.17 -0.04 4.32 4.00 1x3pA10 THR 31 HG23 -0.36 0.04 0.05 -0.04 1.22 0.91 1x3pA10 TRP 32 H -0.35 0.32 0.13 -0.55 7.97 7.52 1x3pA10 TRP 32 HA -0.25 -0.16 0.45 -0.75 4.62 3.91 1x3pA10 TRP 32 HB2 -0.46 0.06 -0.34 -0.04 3.23 2.46 1x3pA10 TRP 32 HB3 -0.71 -0.02 -0.40 -0.04 3.23 2.06 1x3pA10 TRP 32 HD1 -0.34 0.01 -0.13 -0.04 7.22 6.72 1x3pA10 TRP 32 HE1 -0.20 0.03 -0.07 -0.04 10.20 9.92 1x3pA10 TRP 32 HE3 -0.29 -0.08 0.08 -0.04 7.59 7.26 1x3pA10 TRP 32 HZ2 -0.12 0.00 -0.04 -0.04 7.44 7.25 1x3pA10 TRP 32 HZ3 -0.12 -0.04 0.01 -0.04 7.13 6.94 1x3pA10 TRP 32 HH2 -0.09 -0.00 -0.03 -0.04 7.19 7.03 1x3pA10 GLU 33 H 0.16 -0.05 -0.18 -0.55 8.60 7.98 1x3pA10 GLU 33 HA 0.06 0.18 0.74 -0.75 4.29 4.52 1x3pA10 GLU 33 HB2 -0.01 0.18 0.21 -0.04 2.09 2.44 1x3pA10 GLU 33 HB3 0.09 0.05 0.02 -0.04 1.99 2.11 1x3pA10 GLU 33 HG2 -0.10 -0.01 -0.12 -0.04 2.34 2.07 1x3pA10 GLU 33 HG3 -0.22 -0.04 -0.01 -0.04 2.34 2.03 1x3pA10 PRO 34 HA 0.10 0.17 0.23 -0.51 4.44 4.43 1x3pA10 PRO 34 HB2 0.11 -0.22 -0.26 -0.04 2.28 1.88 1x3pA10 PRO 34 HB3 0.04 0.05 -0.09 -0.04 2.02 1.97 1x3pA10 PRO 34 HG2 0.10 0.29 0.30 -0.04 2.03 2.68 1x3pA10 PRO 34 HG3 0.10 0.20 0.11 -0.04 2.03 2.40 1x3pA10 PRO 34 HD2 0.14 -0.15 0.47 -0.04 3.68 4.09 1x3pA10 PRO 34 HD3 0.12 0.12 0.11 -0.04 3.65 3.96 1x3pA10 GLN 35 H -0.08 0.04 -0.11 -0.55 8.47 7.78 1x3pA10 GLN 35 HA -0.04 0.00 0.40 -0.75 4.36 3.97 1x3pA10 GLN 35 HB2 -0.38 0.02 0.10 -0.04 2.15 1.85 1x3pA10 GLN 35 HB3 -1.12 0.01 0.13 -0.04 2.02 1.00 1x3pA10 GLN 35 HG2 -0.14 0.08 0.05 -0.04 2.40 2.35 1x3pA10 GLN 35 HG3 -0.15 -0.19 -0.00 -0.04 2.39 2.00 1x3pA10 GLN 35 HE21 -0.27 0.01 0.02 -0.04 6.97 6.68 1x3pA10 GLN 35 HE22 -0.26 0.05 -0.00 -0.04 7.69 7.44 1x3pA10 ASP 36 H 0.15 1.03 -0.26 -0.55 8.40 8.78 1x3pA10 ASP 36 HA 0.21 0.08 0.57 -0.75 4.63 4.73 1x3pA10 ASP 36 HB2 0.41 -0.20 -0.69 -0.04 2.71 2.20 1x3pA10 ASP 36 HB3 0.18 0.02 0.14 -0.04 2.70 3.00 1x3pA10 ASN 37 H 0.09 0.25 0.01 -0.55 8.53 8.33 1x3pA10 ASN 37 HA 0.07 0.03 0.61 -0.75 4.76 4.71 1x3pA10 ASN 37 HB2 0.05 0.11 0.05 -0.04 2.88 3.05 1x3pA10 ASN 37 HB3 0.05 0.09 0.13 -0.04 2.79 3.02 1x3pA10 ASN 37 HD21 0.04 0.05 0.04 -0.04 7.03 7.12 1x3pA10 ASN 37 HD22 0.03 0.05 0.09 -0.04 7.74 7.87 1x3pA10 VAL 38 H 0.08 0.27 -0.82 -0.55 8.24 7.23 1x3pA10 VAL 38 HA 0.05 0.18 0.54 -0.75 4.13 4.16 1x3pA10 VAL 38 HB 0.07 0.01 0.04 -0.04 2.12 2.20 1x3pA10 VAL 38 HG13 0.05 0.02 0.05 -0.04 0.97 1.05 1x3pA10 VAL 38 HG23 0.05 0.02 0.07 -0.04 0.95 1.04 1x3pA10 ASP 39 H 0.05 0.50 -0.39 -0.55 8.40 8.01 1x3pA10 ASP 39 HA 0.05 0.17 0.37 -0.75 4.63 4.47 1x3pA10 ASP 39 HB2 0.07 0.41 0.15 -0.04 2.71 3.30 1x3pA10 ASP 39 HB3 0.06 -0.25 -0.10 -0.04 2.70 2.38 1x3pA10 SER 40 H 0.05 0.07 0.01 -0.55 8.46 8.05 1x3pA10 SER 40 HA 0.04 0.00 0.35 -0.75 4.49 4.12 1x3pA10 SER 40 HB2 0.03 0.05 0.19 -0.04 3.95 4.17 1x3pA10 SER 40 HB3 0.03 0.06 -0.02 -0.04 3.93 3.96 1x3pA10 THR 41 H 0.05 -0.20 -0.65 -0.55 8.28 6.94 1x3pA10 THR 41 HA 0.03 0.33 0.95 -0.75 4.39 4.95 1x3pA10 THR 41 HB 0.06 -0.16 0.07 -0.04 4.32 4.25 1x3pA10 THR 41 HG23 0.04 0.02 -0.12 -0.04 1.22 1.12 1x3pA10 LEU 42 H 0.08 0.11 0.07 -0.55 8.37 8.08 1x3pA10 LEU 42 HA 0.10 0.26 0.64 -0.75 4.35 4.60 1x3pA10 LEU 42 HB2 0.12 -0.03 0.01 -0.04 1.64 1.70 1x3pA10 LEU 42 HB3 0.15 0.05 0.02 -0.04 1.64 1.82 1x3pA10 LEU 42 HG 0.10 -0.04 -0.04 -0.04 1.64 1.62 1x3pA10 LEU 42 HD13 0.17 0.02 -0.10 -0.04 0.93 0.98 1x3pA10 LEU 42 HD23 0.09 0.04 -0.09 -0.04 0.89 0.89 1x3pA10 VAL 43 H 0.08 -0.12 -0.12 -0.55 8.24 7.54 1x3pA10 VAL 43 HA 0.17 0.19 0.70 -0.75 4.13 4.44 1x3pA10 VAL 43 HB 0.07 -0.20 0.11 -0.04 2.12 2.05 1x3pA10 VAL 43 HG13 0.10 0.00 0.04 -0.04 0.97 1.07 1x3pA10 VAL 43 HG23 0.03 -0.00 -0.06 -0.04 0.95 0.88 1x3pA10 LEU 44 H 0.06 -0.09 -0.09 -0.55 8.37 7.71 1x3pA10 LEU 44 HA 0.05 0.14 0.18 -0.75 4.35 3.96 1x3pA10 LEU 44 HB2 0.03 -0.03 0.07 -0.04 1.64 1.68 1x3pA10 LEU 44 HB3 0.03 -0.02 -0.31 -0.04 1.64 1.30 1x3pA10 LEU 44 HG 0.01 0.04 -0.42 -0.04 1.64 1.22 1x3pA10 LEU 44 HD13 0.02 0.01 -0.05 -0.04 0.93 0.86 1x3pA10 LEU 44 HD23 0.01 0.06 -0.01 -0.04 0.89 0.92 1x3pA10 LEU 45 H 0.02 -0.01 -1.13 -0.55 8.37 6.71 1x3pA10 LEU 45 HA -0.06 0.15 0.53 -0.75 4.35 4.21 1x3pA10 LEU 45 HB2 -0.20 0.03 -0.01 -0.04 1.64 1.41 1x3pA10 LEU 45 HB3 -0.23 0.02 -0.01 -0.04 1.64 1.38 1x3pA10 LEU 45 HG -0.02 0.14 -0.10 -0.04 1.64 1.62 1x3pA10 LEU 45 HD13 -0.05 -0.02 0.03 -0.04 0.93 0.85 1x3pA10 LEU 45 HD23 -0.04 -0.00 -0.07 -0.04 0.89 0.73 1x3pA10 TYR 46 H 0.07 0.26 0.01 -0.55 8.29 8.08 1x3pA10 TYR 46 HA 0.01 0.10 0.58 -0.75 4.56 4.51 1x3pA10 TYR 46 HB2 0.01 0.01 0.10 -0.04 3.06 3.15 1x3pA10 TYR 46 HB3 0.02 -0.08 0.08 -0.04 2.98 2.96 1x3pA10 TYR 46 HD2 0.01 0.10 0.15 -0.04 7.15 7.36 1x3pA10 TYR 46 HE2 0.01 -0.05 0.12 -0.04 6.85 6.88 1x3pA10 GLN 47 H 0.10 0.73 -0.48 -0.55 8.47 8.27 1x3pA10 GLN 47 HA 0.07 -0.14 0.76 -0.75 4.36 4.31 1x3pA10 GLN 47 HB2 0.10 0.26 -0.11 -0.04 2.15 2.36 1x3pA10 GLN 47 HB3 0.07 -0.19 -0.37 -0.04 2.02 1.49 1x3pA10 GLN 47 HG2 0.03 0.00 0.11 -0.04 2.40 2.51 1x3pA10 GLN 47 HG3 0.06 -0.14 -0.04 -0.04 2.39 2.23 1x3pA10 GLN 47 HE21 0.02 0.24 -0.14 -0.04 6.97 7.04 1x3pA10 GLN 47 HE22 0.02 -0.09 -0.14 -0.04 7.69 7.43 1x3pA10 GLN 48 H 0.01 0.24 -0.69 -0.55 8.47 7.48 1x3pA10 GLN 48 HA 0.00 0.05 0.39 -0.75 4.36 4.04 1x3pA10 GLN 48 HB2 -0.02 -0.08 0.09 -0.04 2.15 2.10 1x3pA10 GLN 48 HB3 -0.03 0.02 0.29 -0.04 2.02 2.25 1x3pA10 GLN 48 HG2 -0.02 -0.06 0.05 -0.04 2.40 2.32 1x3pA10 GLN 48 HG3 -0.01 -0.02 -0.31 -0.04 2.39 2.00 1x3pA10 GLN 48 HE21 -0.06 -0.07 0.04 -0.04 6.97 6.84 1x3pA10 GLN 48 HE22 -0.08 -0.08 0.02 -0.04 7.69 7.51 1x3pA10 GLN 49 H 0.02 0.08 -0.73 -0.55 8.47 7.30 1x3pA10 GLN 49 HA 0.01 0.05 0.31 -0.75 4.36 3.97 1x3pA10 GLN 49 HB2 0.04 -0.01 0.04 -0.04 2.15 2.18 1x3pA10 GLN 49 HB3 0.02 -0.17 -0.06 -0.04 2.02 1.78 1x3pA10 GLN 49 HG2 0.07 0.25 0.04 -0.04 2.40 2.72 1x3pA10 GLN 49 HG3 0.05 -0.07 -0.01 -0.04 2.39 2.32 1x3pA10 GLN 49 HE21 0.01 -0.12 -0.14 -0.04 6.97 6.68 1x3pA10 GLN 49 HE22 0.00 0.23 -0.30 -0.04 7.69 7.58 1x3pA10 GLN 50 H 0.02 -0.07 -0.25 -0.55 8.47 7.63 1x3pA10 GLN 50 HA -0.02 0.18 0.63 -0.75 4.36 4.40 1x3pA10 GLN 50 HB2 0.01 0.20 -0.44 -0.04 2.15 1.88 1x3pA10 GLN 50 HB3 -0.05 -0.15 -0.14 -0.04 2.02 1.64 1x3pA10 GLN 50 HG2 0.00 0.01 -0.21 -0.04 2.40 2.16 1x3pA10 GLN 50 HG3 -0.04 -0.36 -0.22 -0.04 2.39 1.73 1x3pA10 GLN 50 HE21 -0.08 -0.25 -0.49 -0.04 6.97 6.10 1x3pA10 GLN 50 HE22 -0.09 0.26 -0.41 -0.04 7.69 7.41 1x3pA10 PRO 51 HA -0.00 0.22 0.43 -0.51 4.44 4.59 1x3pA10 PRO 51 HB2 -0.01 0.01 0.03 -0.04 2.28 2.27 1x3pA10 PRO 51 HB3 -0.01 0.11 0.06 -0.04 2.02 2.13 1x3pA10 PRO 51 HG2 -0.03 -0.25 -0.06 -0.04 2.03 1.65 1x3pA10 PRO 51 HG3 -0.02 0.15 0.01 -0.04 2.03 2.12 1x3pA10 PRO 51 HD2 -0.04 -0.05 0.15 -0.04 3.68 3.70 1x3pA10 PRO 51 HD3 -0.02 0.32 0.18 -0.04 3.65 4.08 1x3pA10 MET 52 H -0.02 0.03 -0.58 -0.55 8.47 7.36 1x3pA10 MET 52 HA -0.00 -0.08 0.17 -0.75 4.52 3.85 1x3pA10 MET 52 HB2 0.03 0.02 -0.13 -0.04 2.15 2.03 1x3pA10 MET 52 HB3 0.02 0.28 -0.17 -0.04 2.03 2.11 1x3pA10 MET 52 HG2 0.04 0.02 0.10 -0.04 2.63 2.74 1x3pA10 MET 52 HG3 0.05 -0.31 0.06 -0.04 2.56 2.33 1x3pA10 MET 52 HE3 0.04 -0.01 -0.00 -0.04 2.10 2.08 1x3pA10 ASN 53 H -0.03 -0.04 -0.45 -0.55 8.53 7.46 1x3pA10 ASN 53 HA -0.01 0.22 0.76 -0.75 4.76 4.98 1x3pA10 ASN 53 HB2 -0.01 0.16 -0.21 -0.04 2.88 2.78 1x3pA10 ASN 53 HB3 -0.02 -0.00 -0.10 -0.04 2.79 2.63 1x3pA10 ASN 53 HD21 -0.01 -0.01 0.07 -0.04 7.03 7.04 1x3pA10 ASN 53 HD22 -0.02 -0.04 0.30 -0.04 7.74 7.94 1x3pA10 GLU 54 H -0.06 -0.09 -0.09 -0.55 8.60 7.81 1x3pA10 GLU 54 HA -0.10 0.02 0.17 -0.75 4.29 3.62 1x3pA10 GLU 54 HB2 -0.10 -0.03 -0.14 -0.04 2.09 1.79 1x3pA10 GLU 54 HB3 -0.05 0.23 -0.18 -0.04 1.99 1.95 1x3pA10 GLU 54 HG2 -0.06 0.03 0.06 -0.04 2.34 2.33 1x3pA10 GLU 54 HG3 -0.11 -0.02 0.04 -0.04 2.34 2.21