============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 37 0.840 -2.724 -5.303 2.338 -99.200 -91.000 TRP 38 1.040 -7.813 -11.403 -1.957 -99.200 -91.000 TRP6 38 1.020 -9.825 -10.902 -3.081 -99.200 -91.000 PHE 39 1.000 -8.342 -5.267 -0.619 -99.200 -91.000 TYR 48 0.840 -10.949 -1.650 -5.729 -99.200 -91.000 TYR 50 0.840 -15.075 -1.990 4.122 -99.200 -91.000 TYR 51 0.840 -6.266 0.975 -1.597 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x4pA5 GLY 1 HA2 0.01 0.01 0.15 -0.51 4.01 3.67 1x4pA5 GLY 1 HA3 0.02 -0.06 0.15 -0.51 4.01 3.61 1x4pA5 SER 2 H 0.02 0.15 -0.12 -0.55 8.46 7.96 1x4pA5 SER 2 HA 0.00 0.16 0.83 -0.75 4.49 4.73 1x4pA5 SER 2 HB2 0.01 -0.04 0.07 -0.04 3.95 3.94 1x4pA5 SER 2 HB3 -0.01 0.04 0.17 -0.04 3.93 4.09 1x4pA5 SER 3 H 0.01 0.24 -0.19 -0.55 8.46 7.98 1x4pA5 SER 3 HA 0.01 -0.05 0.32 -0.75 4.49 4.01 1x4pA5 SER 3 HB2 -0.00 -0.05 -0.36 -0.04 3.95 3.50 1x4pA5 SER 3 HB3 -0.00 0.12 0.30 -0.04 3.93 4.31 1x4pA5 GLY 4 H 0.02 0.07 -0.02 -0.55 8.43 7.96 1x4pA5 GLY 4 HA2 0.03 -0.03 0.30 -0.51 4.01 3.80 1x4pA5 GLY 4 HA3 0.04 0.04 0.29 -0.51 4.01 3.87 1x4pA5 SER 5 H 0.03 0.17 -0.10 -0.55 8.46 8.01 1x4pA5 SER 5 HA 0.07 0.19 0.81 -0.75 4.49 4.81 1x4pA5 SER 5 HB2 0.04 -0.05 -0.24 -0.04 3.95 3.66 1x4pA5 SER 5 HB3 0.03 0.03 0.10 -0.04 3.93 4.04 1x4pA5 SER 6 H -0.01 0.23 -0.17 -0.55 8.46 7.96 1x4pA5 SER 6 HA -0.01 0.21 0.83 -0.75 4.49 4.78 1x4pA5 SER 6 HB2 -0.00 -0.02 -0.11 -0.04 3.95 3.78 1x4pA5 SER 6 HB3 -0.02 -0.05 0.15 -0.04 3.93 3.98 1x4pA5 GLY 7 H -0.02 0.26 -0.06 -0.55 8.43 8.07 1x4pA5 GLY 7 HA2 -0.03 0.07 0.35 -0.51 4.01 3.89 1x4pA5 GLY 7 HA3 -0.05 0.08 0.72 -0.51 4.01 4.25 1x4pA5 VAL 8 H -0.17 0.23 0.22 -0.55 8.24 7.98 1x4pA5 VAL 8 HA -0.31 -0.06 0.38 -0.75 4.13 3.39 1x4pA5 VAL 8 HB -0.74 -0.02 0.21 -0.04 2.12 1.52 1x4pA5 VAL 8 HG13 -1.07 0.01 -0.03 -0.04 0.97 -0.16 1x4pA5 VAL 8 HG23 -0.16 0.05 -0.51 -0.04 0.95 0.29 1x4pA5 GLY 9 H -0.06 -0.02 -0.51 -0.55 8.43 7.30 1x4pA5 GLY 9 HA2 0.02 0.24 0.61 -0.51 4.01 4.37 1x4pA5 GLY 9 HA3 0.00 0.07 0.23 -0.51 4.01 3.80 1x4pA5 THR 10 H -0.01 0.01 0.00 -0.55 8.28 7.74 1x4pA5 THR 10 HA 0.05 0.17 0.42 -0.75 4.39 4.28 1x4pA5 THR 10 HB 0.03 -0.05 0.11 -0.04 4.32 4.37 1x4pA5 THR 10 HG23 0.03 0.02 -0.06 -0.04 1.22 1.18 1x4pA5 ILE 11 H 0.03 0.02 -0.19 -0.55 8.25 7.56 1x4pA5 ILE 11 HA 0.25 0.07 0.40 -0.75 4.18 4.15 1x4pA5 ILE 11 HB 0.01 0.04 0.08 -0.04 1.89 1.98 1x4pA5 ILE 11 HG12 -0.34 0.15 0.12 -0.04 1.49 1.38 1x4pA5 ILE 11 HG13 0.11 -0.07 0.09 -0.04 1.21 1.30 1x4pA5 ILE 11 HG23 0.17 -0.02 -0.12 -0.04 0.93 0.93 1x4pA5 ILE 11 HD13 -0.57 -0.03 0.17 -0.04 0.88 0.41 1x4pA5 ASP 12 H 0.09 0.26 -0.22 -0.55 8.40 7.98 1x4pA5 ASP 12 HA 0.09 -0.00 0.27 -0.75 4.63 4.23 1x4pA5 ASP 12 HB2 0.12 0.13 0.17 -0.04 2.71 3.09 1x4pA5 ASP 12 HB3 0.06 0.12 0.02 -0.04 2.70 2.86 1x4pA5 GLN 13 H 0.08 0.13 -1.05 -0.55 8.47 7.09 1x4pA5 GLN 13 HA 0.05 0.09 0.63 -0.75 4.36 4.38 1x4pA5 GLN 13 HB2 0.08 0.16 0.15 -0.04 2.15 2.51 1x4pA5 GLN 13 HB3 0.06 -0.05 0.01 -0.04 2.02 1.99 1x4pA5 GLN 13 HG2 0.04 -0.01 -0.03 -0.04 2.40 2.36 1x4pA5 GLN 13 HG3 0.05 0.14 -0.00 -0.04 2.39 2.54 1x4pA5 GLN 13 HE21 0.03 0.01 -0.01 -0.04 6.97 6.96 1x4pA5 GLN 13 HE22 0.03 -0.02 -0.02 -0.04 7.69 7.64 1x4pA5 LEU 14 H 0.13 0.38 0.22 -0.55 8.37 8.55 1x4pA5 LEU 14 HA 0.05 0.01 0.40 -0.75 4.35 4.05 1x4pA5 LEU 14 HB2 0.16 0.01 0.11 -0.04 1.64 1.87 1x4pA5 LEU 14 HB3 0.17 -0.07 0.25 -0.04 1.64 1.94 1x4pA5 LEU 14 HG 0.07 0.03 -0.25 -0.04 1.64 1.45 1x4pA5 LEU 14 HD13 -0.24 -0.00 -0.01 -0.04 0.93 0.64 1x4pA5 LEU 14 HD23 -0.50 -0.01 -0.02 -0.04 0.89 0.31 1x4pA5 VAL 15 H 0.12 0.34 -0.07 -0.55 8.24 8.08 1x4pA5 VAL 15 HA 0.02 0.03 0.25 -0.75 4.13 3.68 1x4pA5 VAL 15 HB 0.03 0.05 -0.15 -0.04 2.12 2.01 1x4pA5 VAL 15 HG13 -0.06 -0.02 -0.54 -0.04 0.97 0.31 1x4pA5 VAL 15 HG23 0.03 -0.02 -0.14 -0.04 0.95 0.78 1x4pA5 LYS 16 H 0.02 0.23 -0.48 -0.55 8.42 7.64 1x4pA5 LYS 16 HA -0.01 0.04 0.33 -0.75 4.32 3.92 1x4pA5 LYS 16 HB2 0.00 -0.04 0.13 -0.04 1.87 1.92 1x4pA5 LYS 16 HB3 0.02 0.15 0.17 -0.04 1.79 2.09 1x4pA5 LYS 16 HG2 0.02 0.18 0.02 -0.04 1.46 1.64 1x4pA5 LYS 16 HG3 0.01 -0.10 -0.26 -0.04 1.46 1.06 1x4pA5 LYS 16 HD2 0.01 -0.06 0.02 -0.04 1.69 1.62 1x4pA5 LYS 16 HD3 0.02 0.01 0.11 -0.04 1.68 1.78 1x4pA5 LYS 16 HE2 0.03 -0.06 0.03 -0.04 2.99 2.95 1x4pA5 LYS 16 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.95 1x4pA5 ARG 17 H 0.02 0.56 -0.32 -0.55 8.46 8.16 1x4pA5 ARG 17 HA 0.01 -0.04 0.44 -0.75 4.34 3.99 1x4pA5 ARG 17 HB2 0.01 0.04 0.23 -0.04 1.90 2.14 1x4pA5 ARG 17 HB3 0.00 -0.13 -0.01 -0.04 1.80 1.62 1x4pA5 ARG 17 HG2 0.02 -0.05 0.01 -0.04 1.67 1.61 1x4pA5 ARG 17 HG3 0.03 0.25 0.16 -0.04 1.67 2.07 1x4pA5 ARG 17 HD2 0.02 -0.05 -0.02 -0.04 3.22 3.13 1x4pA5 ARG 17 HD3 0.01 -0.05 -0.06 -0.04 3.22 3.08 1x4pA5 VAL 18 H 0.01 0.30 0.04 -0.55 8.24 8.04 1x4pA5 VAL 18 HA -0.00 0.01 0.30 -0.75 4.13 3.69 1x4pA5 VAL 18 HB -0.01 0.01 0.06 -0.04 2.12 2.14 1x4pA5 VAL 18 HG13 0.07 -0.04 0.02 -0.04 0.97 0.98 1x4pA5 VAL 18 HG23 -0.05 0.02 -0.04 -0.04 0.95 0.84 1x4pA5 ILE 19 H -0.02 0.22 -1.13 -0.55 8.25 6.78 1x4pA5 ILE 19 HA -0.03 0.06 0.52 -0.75 4.18 3.97 1x4pA5 ILE 19 HB -0.02 0.17 0.20 -0.04 1.89 2.20 1x4pA5 ILE 19 HG12 -0.05 0.06 -0.13 -0.04 1.49 1.34 1x4pA5 ILE 19 HG13 -0.04 -0.12 -0.21 -0.04 1.21 0.80 1x4pA5 ILE 19 HG23 -0.03 -0.01 -0.13 -0.04 0.93 0.72 1x4pA5 ILE 19 HD13 -0.06 0.01 -0.23 -0.04 0.88 0.56 1x4pA5 GLU 20 H -0.01 0.55 0.29 -0.55 8.60 8.89 1x4pA5 GLU 20 HA -0.01 0.10 0.54 -0.75 4.29 4.17 1x4pA5 GLU 20 HB2 -0.00 -0.19 0.12 -0.04 2.09 1.97 1x4pA5 GLU 20 HB3 -0.00 -0.03 0.18 -0.04 1.99 2.10 1x4pA5 GLU 20 HG2 -0.01 0.01 0.21 -0.04 2.34 2.51 1x4pA5 GLU 20 HG3 -0.00 0.05 0.16 -0.04 2.34 2.50 1x4pA5 GLY 21 H -0.01 0.56 -0.50 -0.55 8.43 7.94 1x4pA5 GLY 21 HA2 -0.01 0.06 0.19 -0.51 4.01 3.74 1x4pA5 GLY 21 HA3 -0.01 0.09 0.38 -0.51 4.01 3.96 1x4pA5 SER 22 H -0.00 0.10 -0.70 -0.55 8.46 7.31 1x4pA5 SER 22 HA 0.00 0.04 0.22 -0.75 4.49 4.00 1x4pA5 SER 22 HB2 0.00 0.04 0.05 -0.04 3.95 4.01 1x4pA5 SER 22 HB3 0.01 -0.06 -0.01 -0.04 3.93 3.83 1x4pA5 LEU 23 H -0.00 -0.01 -0.98 -0.55 8.37 6.83 1x4pA5 LEU 23 HA 0.00 0.06 0.82 -0.75 4.35 4.47 1x4pA5 LEU 23 HB2 -0.00 -0.06 0.00 -0.04 1.64 1.54 1x4pA5 LEU 23 HB3 -0.00 -0.07 -0.08 -0.04 1.64 1.45 1x4pA5 LEU 23 HG -0.01 0.31 -0.35 -0.04 1.64 1.54 1x4pA5 LEU 23 HD13 -0.03 -0.04 -0.11 -0.04 0.93 0.70 1x4pA5 LEU 23 HD23 -0.00 -0.02 -0.21 -0.04 0.89 0.61 1x4pA5 SER 24 H 0.00 0.05 0.15 -0.55 8.46 8.12 1x4pA5 SER 24 HA -0.00 0.21 0.36 -0.75 4.49 4.30 1x4pA5 SER 24 HB2 0.00 -0.04 0.17 -0.04 3.95 4.04 1x4pA5 SER 24 HB3 -0.00 -0.22 0.11 -0.04 3.93 3.78 1x4pA5 PRO 25 HA -0.00 0.19 0.47 -0.51 4.44 4.58 1x4pA5 PRO 25 HB2 -0.00 0.03 0.01 -0.04 2.28 2.28 1x4pA5 PRO 25 HB3 -0.00 0.11 0.13 -0.04 2.02 2.23 1x4pA5 PRO 25 HG2 -0.00 -0.03 0.09 -0.04 2.03 2.06 1x4pA5 PRO 25 HG3 -0.00 0.10 0.10 -0.04 2.03 2.19 1x4pA5 PRO 25 HD2 -0.00 0.03 0.26 -0.04 3.68 3.93 1x4pA5 PRO 25 HD3 -0.00 0.26 0.21 -0.04 3.65 4.08 1x4pA5 LYS 26 H -0.00 0.12 -0.16 -0.55 8.42 7.83 1x4pA5 LYS 26 HA -0.00 0.16 0.50 -0.75 4.32 4.22 1x4pA5 LYS 26 HB2 -0.00 0.05 0.06 -0.04 1.87 1.94 1x4pA5 LYS 26 HB3 -0.00 -0.03 0.03 -0.04 1.79 1.75 1x4pA5 LYS 26 HG2 0.00 0.03 -0.06 -0.04 1.46 1.39 1x4pA5 LYS 26 HG3 -0.00 -0.02 -0.15 -0.04 1.46 1.25 1x4pA5 LYS 26 HD2 -0.00 0.02 -0.02 -0.04 1.69 1.65 1x4pA5 LYS 26 HD3 -0.00 0.00 0.01 -0.04 1.68 1.65 1x4pA5 LYS 26 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1x4pA5 LYS 26 HE3 0.00 0.02 -0.02 -0.04 2.99 2.95 1x4pA5 GLU 27 H -0.01 0.08 -0.26 -0.55 8.60 7.87 1x4pA5 GLU 27 HA -0.01 0.05 0.30 -0.75 4.29 3.88 1x4pA5 GLU 27 HB2 -0.01 0.07 0.03 -0.04 2.09 2.13 1x4pA5 GLU 27 HB3 -0.02 0.05 -0.13 -0.04 1.99 1.86 1x4pA5 GLU 27 HG2 0.00 -0.01 0.01 -0.04 2.34 2.30 1x4pA5 GLU 27 HG3 0.00 0.00 0.03 -0.04 2.34 2.34 1x4pA5 ARG 28 H -0.02 0.33 -0.43 -0.55 8.46 7.79 1x4pA5 ARG 28 HA -0.07 0.00 0.33 -0.75 4.34 3.84 1x4pA5 ARG 28 HB2 -0.01 0.16 0.08 -0.04 1.90 2.09 1x4pA5 ARG 28 HB3 0.01 0.00 -0.01 -0.04 1.80 1.76 1x4pA5 ARG 28 HG2 -0.00 -0.09 0.01 -0.04 1.67 1.54 1x4pA5 ARG 28 HG3 -0.01 0.19 0.02 -0.04 1.67 1.83 1x4pA5 ARG 28 HD2 0.02 -0.03 0.02 -0.04 3.22 3.20 1x4pA5 ARG 28 HD3 0.00 0.05 0.03 -0.04 3.22 3.26 1x4pA5 THR 29 H -0.02 0.30 -0.23 -0.55 8.28 7.79 1x4pA5 THR 29 HA -0.02 0.05 0.43 -0.75 4.39 4.10 1x4pA5 THR 29 HB -0.01 0.10 0.14 -0.04 4.32 4.51 1x4pA5 THR 29 HG23 -0.00 -0.02 -0.04 -0.04 1.22 1.12 1x4pA5 LEU 30 H -0.03 0.34 -0.50 -0.55 8.37 7.63 1x4pA5 LEU 30 HA -0.01 0.07 0.58 -0.75 4.35 4.24 1x4pA5 LEU 30 HB2 -0.01 0.10 0.13 -0.04 1.64 1.82 1x4pA5 LEU 30 HB3 0.01 -0.07 0.01 -0.04 1.64 1.55 1x4pA5 LEU 30 HG -0.01 0.23 -0.11 -0.04 1.64 1.71 1x4pA5 LEU 30 HD13 0.00 -0.05 -0.16 -0.04 0.93 0.68 1x4pA5 LEU 30 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.80 1x4pA5 LEU 31 H -0.07 0.56 -0.10 -0.55 8.37 8.22 1x4pA5 LEU 31 HA 0.02 -0.06 0.34 -0.75 4.35 3.89 1x4pA5 LEU 31 HB2 -0.25 0.22 0.15 -0.04 1.64 1.71 1x4pA5 LEU 31 HB3 -0.55 -0.11 0.03 -0.04 1.64 0.97 1x4pA5 LEU 31 HG -0.16 0.23 0.03 -0.04 1.64 1.69 1x4pA5 LEU 31 HD13 -0.36 -0.01 0.00 -0.04 0.93 0.52 1x4pA5 LEU 31 HD23 -0.34 -0.04 -0.04 -0.04 0.89 0.43 1x4pA5 LYS 32 H -0.08 0.24 -0.46 -0.55 8.42 7.57 1x4pA5 LYS 32 HA -0.07 0.12 0.40 -0.75 4.32 4.01 1x4pA5 LYS 32 HB2 -0.02 0.07 0.02 -0.04 1.87 1.90 1x4pA5 LYS 32 HB3 -0.03 -0.04 0.04 -0.04 1.79 1.72 1x4pA5 LYS 32 HG2 -0.12 -0.07 0.03 -0.04 1.46 1.26 1x4pA5 LYS 32 HG3 -0.04 0.12 0.05 -0.04 1.46 1.55 1x4pA5 LYS 32 HD2 -0.02 0.00 -0.02 -0.04 1.69 1.62 1x4pA5 LYS 32 HD3 -0.05 -0.07 -0.05 -0.04 1.68 1.47 1x4pA5 LYS 32 HE2 -0.07 0.02 -0.03 -0.04 2.99 2.87 1x4pA5 LYS 32 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.91 1x4pA5 GLU 33 H -0.00 0.31 -0.28 -0.55 8.60 8.09 1x4pA5 GLU 33 HA 0.01 0.01 0.39 -0.75 4.29 3.95 1x4pA5 GLU 33 HB2 0.02 0.07 0.05 -0.04 2.09 2.19 1x4pA5 GLU 33 HB3 0.01 -0.08 0.11 -0.04 1.99 1.98 1x4pA5 GLU 33 HG2 0.00 -0.03 0.04 -0.04 2.34 2.30 1x4pA5 GLU 33 HG3 -0.00 0.07 0.18 -0.04 2.34 2.56 1x4pA5 ASP 34 H 0.05 0.38 -0.60 -0.55 8.40 7.68 1x4pA5 ASP 34 HA 0.04 0.10 0.64 -0.75 4.63 4.66 1x4pA5 ASP 34 HB2 0.14 0.07 0.09 -0.04 2.71 2.97 1x4pA5 ASP 34 HB3 0.15 -0.20 0.03 -0.04 2.70 2.63 1x4pA5 PRO 35 HA 0.10 0.16 0.38 -0.51 4.44 4.57 1x4pA5 PRO 35 HB2 0.05 -0.00 -0.01 -0.04 2.28 2.27 1x4pA5 PRO 35 HB3 0.03 0.08 0.11 -0.04 2.02 2.20 1x4pA5 PRO 35 HG2 -0.00 -0.04 0.09 -0.04 2.03 2.04 1x4pA5 PRO 35 HG3 0.01 0.08 0.09 -0.04 2.03 2.17 1x4pA5 PRO 35 HD2 0.01 0.04 0.24 -0.04 3.68 3.93 1x4pA5 PRO 35 HD3 0.02 0.28 0.25 -0.04 3.65 4.16 1x4pA5 ALA 36 H -0.09 0.16 -0.15 -0.55 8.40 7.78 1x4pA5 ALA 36 HA -0.07 0.06 0.42 -0.75 4.34 4.00 1x4pA5 ALA 36 HB3 -0.51 0.02 0.04 -0.04 1.41 0.91 1x4pA5 TYR 37 H -0.16 0.30 -0.62 -0.55 8.29 7.25 1x4pA5 TYR 37 HA -0.70 0.05 0.85 -0.75 4.56 4.01 1x4pA5 TYR 37 HB2 -0.28 0.40 0.04 -0.04 3.06 3.19 1x4pA5 TYR 37 HB3 -0.65 -0.08 0.05 -0.04 2.98 2.27 1x4pA5 TYR 37 HD2 -0.08 0.08 -0.02 -0.04 7.15 7.10 1x4pA5 TYR 37 HE2 0.02 -0.01 -0.10 -0.04 6.85 6.71 1x4pA5 TRP 38 H -0.30 0.26 -0.30 -0.55 7.97 7.07 1x4pA5 TRP 38 HA -0.10 0.29 0.58 -0.75 4.62 4.63 1x4pA5 TRP 38 HB2 -0.02 -0.02 0.06 -0.04 3.23 3.22 1x4pA5 TRP 38 HB3 -0.04 0.16 0.13 -0.04 3.23 3.44 1x4pA5 TRP 38 HD1 -0.00 0.38 0.13 -0.04 7.22 7.68 1x4pA5 TRP 38 HE1 0.05 -0.02 0.05 -0.04 10.20 10.24 1x4pA5 TRP 38 HE3 0.05 0.02 -0.61 -0.04 7.59 7.01 1x4pA5 TRP 38 HZ2 0.06 -0.01 0.03 -0.04 7.44 7.48 1x4pA5 TRP 38 HZ3 0.08 -0.01 -0.07 -0.04 7.13 7.09 1x4pA5 TRP 38 HH2 0.07 -0.04 0.00 -0.04 7.19 7.18 1x4pA5 PHE 39 H -1.28 0.09 -0.10 -0.55 8.34 6.49 1x4pA5 PHE 39 HA -0.37 0.04 0.32 -0.75 4.62 3.85 1x4pA5 PHE 39 HB2 -0.34 -0.06 -0.16 -0.04 3.15 2.55 1x4pA5 PHE 39 HB3 -1.51 -0.03 0.03 -0.04 3.06 1.50 1x4pA5 PHE 39 HD2 -0.41 0.06 -0.24 -0.04 7.28 6.65 1x4pA5 PHE 39 HE2 -0.14 0.04 0.04 -0.04 7.38 7.27 1x4pA5 PHE 39 HZ 0.03 -0.04 0.02 -0.04 7.32 7.28 1x4pA5 LEU 40 H -1.04 0.06 -0.63 -0.55 8.37 6.21 1x4pA5 LEU 40 HA 0.03 -0.01 0.24 -0.75 4.35 3.85 1x4pA5 LEU 40 HB2 -0.25 0.14 0.03 -0.04 1.64 1.53 1x4pA5 LEU 40 HB3 -0.17 0.02 -0.07 -0.04 1.64 1.38 1x4pA5 LEU 40 HG -0.87 -0.13 -0.03 -0.04 1.64 0.57 1x4pA5 LEU 40 HD13 -0.32 0.00 -0.13 -0.04 0.93 0.44 1x4pA5 LEU 40 HD23 -0.83 -0.02 -0.02 -0.04 0.89 -0.02 1x4pA5 SER 41 H -0.01 0.20 -0.29 -0.55 8.46 7.82 1x4pA5 SER 41 HA 0.02 0.04 0.41 -0.75 4.49 4.20 1x4pA5 SER 41 HB2 0.09 0.05 0.08 -0.04 3.95 4.12 1x4pA5 SER 41 HB3 0.03 -0.05 0.02 -0.04 3.93 3.89 1x4pA5 ASP 42 H 0.11 0.08 -0.21 -0.55 8.40 7.83 1x4pA5 ASP 42 HA -0.01 -0.01 0.49 -0.75 4.63 4.35 1x4pA5 ASP 42 HB2 0.39 0.03 0.08 -0.04 2.71 3.17 1x4pA5 ASP 42 HB3 0.20 -0.11 -0.05 -0.04 2.70 2.69 1x4pA5 GLU 43 H -0.12 -0.06 0.19 -0.55 8.60 8.06 1x4pA5 GLU 43 HA -1.08 0.27 0.89 -0.75 4.29 3.61 1x4pA5 GLU 43 HB2 -0.16 -0.05 0.10 -0.04 2.09 1.94 1x4pA5 GLU 43 HB3 -0.12 -0.00 -0.01 -0.04 1.99 1.81 1x4pA5 GLU 43 HG2 -1.06 0.20 -0.15 -0.04 2.34 1.29 1x4pA5 GLU 43 HG3 -0.23 0.05 -0.09 -0.04 2.34 2.04 1x4pA5 ASN 44 H -0.03 -0.01 0.14 -0.55 8.53 8.08 1x4pA5 ASN 44 HA 0.04 0.21 0.57 -0.75 4.76 4.82 1x4pA5 ASN 44 HB2 0.03 0.04 0.20 -0.04 2.88 3.11 1x4pA5 ASN 44 HB3 0.02 0.02 0.14 -0.04 2.79 2.92 1x4pA5 ASN 44 HD21 0.05 0.03 0.15 -0.04 7.03 7.21 1x4pA5 ASN 44 HD22 0.05 -0.00 0.04 -0.04 7.74 7.79 1x4pA5 SER 45 H 0.08 0.43 -0.90 -0.55 8.46 7.54 1x4pA5 SER 45 HA 0.10 0.27 0.84 -0.75 4.49 4.94 1x4pA5 SER 45 HB2 0.16 -0.18 0.13 -0.04 3.95 4.02 1x4pA5 SER 45 HB3 0.23 0.10 -0.19 -0.04 3.93 4.03 1x4pA5 LEU 46 H 0.04 0.13 0.17 -0.55 8.37 8.16 1x4pA5 LEU 46 HA 0.03 0.29 0.81 -0.75 4.35 4.73 1x4pA5 LEU 46 HB2 0.00 0.12 0.06 -0.04 1.64 1.79 1x4pA5 LEU 46 HB3 -0.03 -0.03 0.19 -0.04 1.64 1.72 1x4pA5 LEU 46 HG -0.10 0.08 -0.03 -0.04 1.64 1.55 1x4pA5 LEU 46 HD13 -0.30 -0.02 -0.15 -0.04 0.93 0.41 1x4pA5 LEU 46 HD23 -0.23 0.01 -0.07 -0.04 0.89 0.57 1x4pA5 GLU 47 H -0.21 0.11 0.15 -0.55 8.60 8.11 1x4pA5 GLU 47 HA -0.69 0.07 0.44 -0.75 4.29 3.36 1x4pA5 GLU 47 HB2 -0.75 0.01 0.07 -0.04 2.09 1.39 1x4pA5 GLU 47 HB3 -1.34 0.02 0.14 -0.04 1.99 0.78 1x4pA5 GLU 47 HG2 -0.32 -0.02 0.16 -0.04 2.34 2.12 1x4pA5 GLU 47 HG3 -0.18 -0.00 0.17 -0.04 2.34 2.28 1x4pA5 TYR 48 H -0.11 -0.00 -0.70 -0.55 8.29 6.93 1x4pA5 TYR 48 HA 0.05 0.10 0.53 -0.75 4.56 4.48 1x4pA5 TYR 48 HB2 0.20 0.06 -0.22 -0.04 3.06 3.06 1x4pA5 TYR 48 HB3 0.05 -0.07 -0.21 -0.04 2.98 2.71 1x4pA5 TYR 48 HD2 0.15 -0.06 -0.20 -0.04 7.15 7.01 1x4pA5 TYR 48 HE2 0.11 0.03 0.03 -0.04 6.85 6.97 1x4pA5 LYS 49 H 0.06 0.12 -0.36 -0.55 8.42 7.69 1x4pA5 LYS 49 HA 0.10 0.12 0.43 -0.75 4.32 4.22 1x4pA5 LYS 49 HB2 0.13 0.04 0.31 -0.04 1.87 2.30 1x4pA5 LYS 49 HB3 0.15 -0.02 0.05 -0.04 1.79 1.94 1x4pA5 LYS 49 HG2 0.08 -0.03 0.10 -0.04 1.46 1.57 1x4pA5 LYS 49 HG3 0.15 0.05 0.11 -0.04 1.46 1.73 1x4pA5 LYS 49 HD2 0.09 -0.02 0.16 -0.04 1.69 1.87 1x4pA5 LYS 49 HD3 0.08 -0.05 0.03 -0.04 1.68 1.70 1x4pA5 LYS 49 HE2 0.11 0.12 0.10 -0.04 2.99 3.28 1x4pA5 LYS 49 HE3 0.07 -0.10 -0.10 -0.04 2.99 2.82 1x4pA5 TYR 50 H 0.09 0.17 -0.59 -0.55 8.29 7.41 1x4pA5 TYR 50 HA -0.09 0.12 0.70 -0.75 4.56 4.55 1x4pA5 TYR 50 HB2 -0.20 0.06 0.12 -0.04 3.06 3.00 1x4pA5 TYR 50 HB3 -0.08 -0.03 -0.04 -0.04 2.98 2.79 1x4pA5 TYR 50 HD2 -0.08 -0.06 -0.07 -0.04 7.15 6.90 1x4pA5 TYR 50 HE2 -0.04 0.06 0.00 -0.04 6.85 6.83 1x4pA5 TYR 51 H 0.04 0.26 -0.02 -0.55 8.29 8.03 1x4pA5 TYR 51 HA -0.01 -0.02 0.29 -0.75 4.56 4.06 1x4pA5 TYR 51 HB2 0.21 -0.06 0.13 -0.04 3.06 3.30 1x4pA5 TYR 51 HB3 -0.08 0.13 0.09 -0.04 2.98 3.07 1x4pA5 TYR 51 HD2 -0.11 -0.02 -0.07 -0.04 7.15 6.91 1x4pA5 TYR 51 HE2 -0.05 0.02 -0.05 -0.04 6.85 6.72 1x4pA5 LYS 52 H -0.16 0.21 -0.68 -0.55 8.42 7.23 1x4pA5 LYS 52 HA -0.28 0.15 0.64 -0.75 4.32 4.07 1x4pA5 LYS 52 HB2 -0.19 0.07 0.04 -0.04 1.87 1.75 1x4pA5 LYS 52 HB3 -0.09 -0.01 -0.01 -0.04 1.79 1.63 1x4pA5 LYS 52 HG2 -0.64 -0.03 -0.07 -0.04 1.46 0.68 1x4pA5 LYS 52 HG3 -0.27 0.02 -0.01 -0.04 1.46 1.15 1x4pA5 LYS 52 HD2 -0.16 0.01 -0.00 -0.04 1.69 1.50 1x4pA5 LYS 52 HD3 0.04 0.02 -0.03 -0.04 1.68 1.67 1x4pA5 LYS 52 HE2 0.06 -0.00 -0.00 -0.04 2.99 3.00 1x4pA5 LYS 52 HE3 0.07 -0.00 -0.01 -0.04 2.99 3.02 1x4pA5 LEU 53 H -0.10 0.12 -0.27 -0.55 8.37 7.57 1x4pA5 LEU 53 HA -0.09 0.10 0.65 -0.75 4.35 4.25 1x4pA5 LEU 53 HB2 -0.09 0.05 0.21 -0.04 1.64 1.77 1x4pA5 LEU 53 HB3 -0.16 -0.00 0.47 -0.04 1.64 1.91 1x4pA5 LEU 53 HG -0.15 0.02 0.04 -0.04 1.64 1.51 1x4pA5 LEU 53 HD13 -0.29 -0.02 -0.03 -0.04 0.93 0.55 1x4pA5 LEU 53 HD23 -0.10 -0.02 -0.15 -0.04 0.89 0.58 1x4pA5 LYS 54 H -0.15 0.28 0.24 -0.55 8.42 8.23 1x4pA5 LYS 54 HA -0.12 0.03 0.33 -0.75 4.32 3.81 1x4pA5 LYS 54 HB2 -0.10 -0.06 0.08 -0.04 1.87 1.75 1x4pA5 LYS 54 HB3 -0.05 -0.01 -0.16 -0.04 1.79 1.53 1x4pA5 LYS 54 HG2 -0.01 -0.00 -0.04 -0.04 1.46 1.36 1x4pA5 LYS 54 HG3 -0.06 0.03 0.02 -0.04 1.46 1.41 1x4pA5 LYS 54 HD2 -0.14 -0.00 0.04 -0.04 1.69 1.55 1x4pA5 LYS 54 HD3 -0.11 -0.04 0.03 -0.04 1.68 1.52 1x4pA5 LYS 54 HE2 -0.04 0.03 0.02 -0.04 2.99 2.96 1x4pA5 LYS 54 HE3 -0.07 0.02 0.01 -0.04 2.99 2.91 1x4pA5 LEU 55 H -0.16 0.19 -0.84 -0.55 8.37 7.02 1x4pA5 LEU 55 HA -0.13 0.05 0.34 -0.75 4.35 3.86 1x4pA5 LEU 55 HB2 -0.37 0.02 0.07 -0.04 1.64 1.32 1x4pA5 LEU 55 HB3 -0.29 0.06 0.02 -0.04 1.64 1.39 1x4pA5 LEU 55 HG -0.18 -0.01 -0.23 -0.04 1.64 1.18 1x4pA5 LEU 55 HD13 -0.15 -0.02 -0.07 -0.04 0.93 0.64 1x4pA5 LEU 55 HD23 -0.45 -0.02 -0.01 -0.04 0.89 0.37 1x4pA5 ALA 56 H -0.13 0.34 -0.20 -0.55 8.40 7.87 1x4pA5 ALA 56 HA -0.08 0.04 0.42 -0.75 4.34 3.97 1x4pA5 ALA 56 HB3 -0.07 0.03 0.19 -0.04 1.41 1.52 1x4pA5 GLU 57 H -0.08 0.61 -0.07 -0.55 8.60 8.51 1x4pA5 GLU 57 HA -0.05 0.05 0.42 -0.75 4.29 3.96 1x4pA5 GLU 57 HB2 -0.06 -0.00 -0.01 -0.04 2.09 1.98 1x4pA5 GLU 57 HB3 -0.07 -0.02 0.04 -0.04 1.99 1.90 1x4pA5 GLU 57 HG2 -0.09 0.14 -0.05 -0.04 2.34 2.30 1x4pA5 GLU 57 HG3 -0.07 0.15 0.02 -0.04 2.34 2.39 1x4pA5 MET 58 H -0.07 0.47 -0.26 -0.55 8.47 8.06 1x4pA5 MET 58 HA -0.04 0.02 0.46 -0.75 4.52 4.20 1x4pA5 MET 58 HB2 -0.06 0.11 0.14 -0.04 2.15 2.30 1x4pA5 MET 58 HB3 -0.04 -0.04 0.03 -0.04 2.03 1.94 1x4pA5 MET 58 HG2 -0.05 -0.07 0.08 -0.04 2.63 2.55 1x4pA5 MET 58 HG3 -0.04 -0.13 -0.06 -0.04 2.56 2.29 1x4pA5 MET 58 HE3 -0.02 -0.01 0.03 -0.04 2.10 2.06 1x4pA5 GLN 59 H -0.06 0.34 -0.46 -0.55 8.47 7.74 1x4pA5 GLN 59 HA -0.04 0.08 0.56 -0.75 4.36 4.20 1x4pA5 GLN 59 HB2 -0.06 0.13 0.22 -0.04 2.15 2.40 1x4pA5 GLN 59 HB3 -0.04 -0.08 -0.02 -0.04 2.02 1.84 1x4pA5 GLN 59 HG2 -0.05 -0.00 0.03 -0.04 2.40 2.33 1x4pA5 GLN 59 HG3 -0.08 0.05 -0.03 -0.04 2.39 2.30 1x4pA5 GLN 59 HE21 -0.10 -0.01 -0.12 -0.04 6.97 6.70 1x4pA5 GLN 59 HE22 -0.06 -0.06 -0.04 -0.04 7.69 7.49 1x4pA5 ARG 60 H -0.04 0.39 -0.13 -0.55 8.46 8.12 1x4pA5 ARG 60 HA -0.03 0.05 0.51 -0.75 4.34 4.12 1x4pA5 ARG 60 HB2 -0.03 -0.08 0.08 -0.04 1.90 1.83 1x4pA5 ARG 60 HB3 -0.03 0.12 0.15 -0.04 1.80 1.99 1x4pA5 ARG 60 HG2 -0.03 0.23 0.13 -0.04 1.67 1.96 1x4pA5 ARG 60 HG3 -0.03 -0.00 -0.40 -0.04 1.67 1.20 1x4pA5 ARG 60 HD2 -0.03 -0.04 -0.02 -0.04 3.22 3.09 1x4pA5 ARG 60 HD3 -0.03 -0.07 -0.00 -0.04 3.22 3.07 1x4pA5 SER 61 H -0.03 0.32 -0.25 -0.55 8.46 7.95 1x4pA5 SER 61 HA -0.02 -0.05 0.37 -0.75 4.49 4.04 1x4pA5 SER 61 HB2 -0.03 0.08 0.17 -0.04 3.95 4.14 1x4pA5 SER 61 HB3 -0.02 0.04 -0.07 -0.04 3.93 3.84 1x4pA5 GLY 62 H -0.02 0.23 -0.25 -0.55 8.43 7.85 1x4pA5 GLY 62 HA2 -0.02 0.05 0.21 -0.51 4.01 3.74 1x4pA5 GLY 62 HA3 -0.02 0.18 0.81 -0.51 4.01 4.48 1x4pA5 PRO 63 HA -0.01 0.07 0.46 -0.51 4.44 4.45 1x4pA5 PRO 63 HB2 -0.01 -0.02 0.12 -0.04 2.28 2.33 1x4pA5 PRO 63 HB3 -0.01 0.03 0.12 -0.04 2.02 2.12 1x4pA5 PRO 63 HG2 -0.01 0.01 0.17 -0.04 2.03 2.16 1x4pA5 PRO 63 HG3 -0.01 0.00 0.12 -0.04 2.03 2.10 1x4pA5 PRO 63 HD2 -0.01 0.15 0.20 -0.04 3.68 3.98 1x4pA5 PRO 63 HD3 -0.01 0.12 0.17 -0.04 3.65 3.89 1x4pA5 SER 64 H -0.01 0.35 0.32 -0.55 8.46 8.57 1x4pA5 SER 64 HA -0.01 0.09 0.73 -0.75 4.49 4.55 1x4pA5 SER 64 HB2 -0.01 0.06 -0.42 -0.04 3.95 3.54 1x4pA5 SER 64 HB3 -0.01 -0.01 -0.14 -0.04 3.93 3.72 1x4pA5 SER 65 H -0.01 0.22 0.13 -0.55 8.46 8.26 1x4pA5 SER 65 HA -0.00 0.14 0.93 -0.75 4.49 4.81 1x4pA5 SER 65 HB2 -0.00 -0.01 0.07 -0.04 3.95 3.97 1x4pA5 SER 65 HB3 -0.00 -0.03 0.02 -0.04 3.93 3.87 1x4pA5 GLY 66 H -0.00 0.12 0.05 -0.55 8.43 8.04 1x4pA5 GLY 66 HA2 -0.00 0.03 0.19 -0.51 4.01 3.72 1x4pA5 GLY 66 HA3 -0.00 0.20 0.54 -0.51 4.01 4.23