============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 2 1.000 4.040 14.908 -8.273 -99.200 -91.000 HIS 7 0.900 -10.105 4.765 5.182 -99.200 -91.000 TYR 16 0.840 -4.941 -9.850 4.137 -99.200 -91.000 HIS 23 0.900 5.137 -12.757 -1.328 -99.200 -91.000 TRP 24 1.040 5.442 -8.274 -2.937 -99.200 -91.000 TRP6 24 1.020 5.377 -8.162 -5.293 -99.200 -91.000 HIS 26 0.900 14.184 -13.036 -2.718 -99.200 -91.000 PHE 28 1.000 13.070 -3.156 -5.416 -99.200 -91.000 PHE 38 1.000 9.759 3.471 3.730 -99.200 -91.000 PHE 41 1.000 9.086 -1.445 -5.613 -99.200 -91.000 HIS 51 0.900 -5.883 -0.400 14.021 -99.200 -91.000 HIS 54 0.900 -8.244 1.393 10.356 -99.200 -91.000 HIS 69 0.900 4.943 0.621 -10.695 -99.200 -91.000 HIS 77 0.900 0.420 -5.519 -3.377 -99.200 -91.000 TRP 91 1.040 -8.055 5.634 -8.429 -99.200 -91.000 TRP6 91 1.020 -7.750 7.564 -9.749 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpiA2 MET 1 HA -0.43 -0.02 -0.27 -0.75 4.52 3.05 2jpiA2 MET 1 HB2 -0.09 -0.04 -0.16 -0.04 2.15 1.82 2jpiA2 MET 1 HB3 -0.12 -0.04 -0.08 -0.04 2.03 1.75 2jpiA2 MET 1 HG2 -0.05 -0.02 0.00 -0.04 2.63 2.53 2jpiA2 MET 1 HG3 -0.04 0.01 0.15 -0.04 2.56 2.64 2jpiA2 MET 1 HE3 -0.01 -0.01 -0.07 -0.04 2.10 1.97 2jpiA2 PHE 2 H -0.77 0.47 0.25 -0.55 8.34 7.74 2jpiA2 PHE 2 HA 0.02 0.11 0.72 -0.75 4.62 4.72 2jpiA2 PHE 2 HB2 0.02 -0.08 0.04 -0.04 3.15 3.08 2jpiA2 PHE 2 HB3 0.02 0.15 0.21 -0.04 3.06 3.40 2jpiA2 PHE 2 HD2 0.01 -0.01 -0.15 -0.04 7.28 7.09 2jpiA2 PHE 2 HE2 0.01 -0.21 -0.08 -0.04 7.38 7.06 2jpiA2 PHE 2 HZ 0.01 0.02 0.03 -0.04 7.32 7.33 2jpiA2 ARG 3 H 0.17 0.41 0.19 -0.55 8.46 8.68 2jpiA2 ARG 3 HA 0.08 0.15 0.88 -0.75 4.34 4.69 2jpiA2 ARG 3 HB2 0.06 -0.01 -0.19 -0.04 1.90 1.72 2jpiA2 ARG 3 HB3 0.05 -0.07 -0.03 -0.04 1.80 1.71 2jpiA2 ARG 3 HG2 0.04 -0.13 -0.00 -0.04 1.67 1.53 2jpiA2 ARG 3 HG3 0.04 0.42 0.37 -0.04 1.67 2.46 2jpiA2 ARG 3 HD2 0.03 -0.00 0.20 -0.04 3.22 3.41 2jpiA2 ARG 3 HD3 0.03 -0.00 -0.19 -0.04 3.22 3.02 2jpiA2 SER 4 H 0.07 0.16 0.24 -0.55 8.46 8.39 2jpiA2 SER 4 HA 0.09 0.09 0.90 -0.75 4.49 4.82 2jpiA2 SER 4 HB2 0.13 0.13 -0.24 -0.04 3.95 3.93 2jpiA2 SER 4 HB3 0.09 -0.05 0.03 -0.04 3.93 3.96 2jpiA2 THR 5 H 0.09 0.12 0.23 -0.55 8.28 8.17 2jpiA2 THR 5 HA 0.05 0.49 1.06 -0.75 4.39 5.23 2jpiA2 THR 5 HB 0.02 -0.00 -0.00 -0.04 4.32 4.30 2jpiA2 THR 5 HG23 0.03 0.06 -0.26 -0.04 1.22 1.01 2jpiA2 SER 6 H 0.06 0.56 0.38 -0.55 8.46 8.91 2jpiA2 SER 6 HA 0.10 0.40 1.10 -0.75 4.49 5.34 2jpiA2 SER 6 HB2 0.14 -0.04 -0.04 -0.04 3.95 3.97 2jpiA2 SER 6 HB3 0.08 -0.04 0.09 -0.04 3.93 4.02 2jpiA2 HIS 7 H 0.14 0.28 0.27 -0.55 8.41 8.55 2jpiA2 HIS 7 HA 0.05 0.25 1.12 -0.75 4.63 5.29 2jpiA2 HIS 7 HB2 0.02 -0.02 0.02 -0.04 3.26 3.24 2jpiA2 HIS 7 HB3 0.01 -0.01 0.13 -0.04 3.20 3.29 2jpiA2 HIS 7 HD2 -0.01 -0.01 -0.03 -0.04 6.97 6.88 2jpiA2 HIS 7 HE1 -0.02 -0.04 -0.03 -0.04 7.75 7.62 2jpiA2 VAL 8 H 0.29 0.52 0.37 -0.55 8.24 8.87 2jpiA2 VAL 8 HA 0.11 0.18 0.88 -0.75 4.13 4.56 2jpiA2 VAL 8 HB 0.11 -0.05 -0.11 -0.04 2.12 2.03 2jpiA2 VAL 8 HG13 0.08 0.09 -0.01 -0.04 0.97 1.09 2jpiA2 VAL 8 HG23 0.10 0.00 -0.35 -0.04 0.95 0.66 2jpiA2 ARG 9 H 0.08 0.22 0.16 -0.55 8.46 8.36 2jpiA2 ARG 9 HA 0.14 0.15 1.06 -0.75 4.34 4.93 2jpiA2 ARG 9 HB2 0.04 -0.03 0.22 -0.04 1.90 2.09 2jpiA2 ARG 9 HB3 0.05 0.04 0.10 -0.04 1.80 1.94 2jpiA2 ARG 9 HG2 0.02 -0.02 0.04 -0.04 1.67 1.67 2jpiA2 ARG 9 HG3 0.08 0.10 0.09 -0.04 1.67 1.90 2jpiA2 ARG 9 HD2 0.01 0.01 -0.24 -0.04 3.22 2.96 2jpiA2 ARG 9 HD3 -0.01 -0.02 -0.05 -0.04 3.22 3.10 2jpiA2 THR 10 H 0.11 0.20 0.07 -0.55 8.28 8.11 2jpiA2 THR 10 HA 0.07 0.20 0.84 -0.75 4.39 4.75 2jpiA2 THR 10 HB 0.10 -0.06 -0.26 -0.04 4.32 4.07 2jpiA2 THR 10 HG23 0.06 0.00 -0.41 -0.04 1.22 0.83 2jpiA2 GLU 11 H 0.04 0.20 0.11 -0.55 8.60 8.41 2jpiA2 GLU 11 HA -0.02 0.31 0.99 -0.75 4.29 4.81 2jpiA2 GLU 11 HB2 0.02 -0.01 0.11 -0.04 2.09 2.17 2jpiA2 GLU 11 HB3 -0.01 0.01 -0.01 -0.04 1.99 1.94 2jpiA2 GLU 11 HG2 -0.01 -0.03 0.10 -0.04 2.34 2.36 2jpiA2 GLU 11 HG3 -0.00 0.10 0.21 -0.04 2.34 2.61 2jpiA2 SER 12 H -0.09 0.70 0.30 -0.55 8.46 8.83 2jpiA2 SER 12 HA -0.14 -0.03 0.33 -0.75 4.49 3.89 2jpiA2 SER 12 HB2 -0.10 0.01 0.02 -0.04 3.95 3.83 2jpiA2 SER 12 HB3 -0.18 0.24 -0.16 -0.04 3.93 3.79 2jpiA2 ALA 13 H -0.14 0.21 -0.61 -0.55 8.40 7.32 2jpiA2 ALA 13 HA -0.24 0.10 0.17 -0.75 4.34 3.62 2jpiA2 ALA 13 HB3 -0.04 0.04 -0.14 -0.04 1.41 1.23 2jpiA2 ALA 14 H -0.11 0.12 -0.66 -0.55 8.40 7.19 2jpiA2 ALA 14 HA -0.01 0.15 0.22 -0.75 4.34 3.94 2jpiA2 ALA 14 HB3 -0.04 0.03 -0.04 -0.04 1.41 1.31 2jpiA2 ARG 15 H -0.17 0.32 -0.77 -0.55 8.46 7.29 2jpiA2 ARG 15 HA 0.01 0.08 0.58 -0.75 4.34 4.25 2jpiA2 ARG 15 HB2 -0.09 -0.03 0.02 -0.04 1.90 1.77 2jpiA2 ARG 15 HB3 -0.14 0.12 0.03 -0.04 1.80 1.77 2jpiA2 ARG 15 HG2 0.02 -0.02 0.01 -0.04 1.67 1.64 2jpiA2 ARG 15 HG3 0.02 0.02 -0.02 -0.04 1.67 1.65 2jpiA2 ARG 15 HD2 0.16 0.02 -0.49 -0.04 3.22 2.87 2jpiA2 ARG 15 HD3 0.09 -0.04 -0.03 -0.04 3.22 3.19 2jpiA2 TYR 16 H -0.16 0.41 0.04 -0.55 8.29 8.03 2jpiA2 TYR 16 HA 0.05 0.06 0.38 -0.75 4.56 4.30 2jpiA2 TYR 16 HB2 0.04 0.06 0.03 -0.04 3.06 3.15 2jpiA2 TYR 16 HB3 0.06 -0.00 -0.00 -0.04 2.98 2.99 2jpiA2 TYR 16 HD2 0.04 -0.05 -0.10 -0.04 7.15 6.99 2jpiA2 TYR 16 HE2 0.03 -0.00 -0.05 -0.04 6.85 6.79 2jpiA2 VAL 17 H 0.10 0.26 -0.56 -0.55 8.24 7.49 2jpiA2 VAL 17 HA 0.11 0.11 0.55 -0.75 4.13 4.15 2jpiA2 VAL 17 HB 0.05 0.08 -0.04 -0.04 2.12 2.17 2jpiA2 VAL 17 HG13 0.06 0.02 -0.14 -0.04 0.97 0.86 2jpiA2 VAL 17 HG23 0.07 0.01 -0.25 -0.04 0.95 0.73 2jpiA2 ASN 18 H 0.07 0.33 -0.12 -0.55 8.53 8.26 2jpiA2 ASN 18 HA 0.07 0.04 0.47 -0.75 4.76 4.59 2jpiA2 ASN 18 HB2 0.05 0.05 0.11 -0.04 2.88 3.05 2jpiA2 ASN 18 HB3 0.05 -0.04 0.04 -0.04 2.79 2.80 2jpiA2 ASN 18 HD21 0.02 -0.08 -0.04 -0.04 7.03 6.88 2jpiA2 ASN 18 HD22 0.02 -0.11 -0.02 -0.04 7.74 7.59 2jpiA2 ARG 19 H 0.12 0.57 -0.23 -0.55 8.46 8.36 2jpiA2 ARG 19 HA 0.10 0.08 0.49 -0.75 4.34 4.25 2jpiA2 ARG 19 HB2 0.14 0.24 0.08 -0.04 1.90 2.31 2jpiA2 ARG 19 HB3 0.16 0.02 -0.09 -0.04 1.80 1.84 2jpiA2 ARG 19 HG2 0.12 -0.00 -0.03 -0.04 1.67 1.72 2jpiA2 ARG 19 HG3 0.11 -0.02 0.06 -0.04 1.67 1.77 2jpiA2 ARG 19 HD2 0.09 -0.01 -0.04 -0.04 3.22 3.21 2jpiA2 ARG 19 HD3 0.06 -0.01 -0.02 -0.04 3.22 3.21 2jpiA2 LEU 20 H 0.14 0.26 -0.55 -0.55 8.37 7.67 2jpiA2 LEU 20 HA 0.29 0.07 0.48 -0.75 4.35 4.44 2jpiA2 LEU 20 HB2 0.11 0.11 0.11 -0.04 1.64 1.93 2jpiA2 LEU 20 HB3 0.12 -0.06 -0.00 -0.04 1.64 1.65 2jpiA2 LEU 20 HG 0.12 0.54 0.26 -0.04 1.64 2.52 2jpiA2 LEU 20 HD13 0.09 -0.04 -0.01 -0.04 0.93 0.94 2jpiA2 LEU 20 HD23 0.06 -0.05 -0.05 -0.04 0.89 0.81 2jpiA2 CYS 21 H 0.12 0.32 -0.13 -0.55 8.50 8.27 2jpiA2 CYS 21 HA 0.12 0.01 0.31 -0.75 4.58 4.26 2jpiA2 CYS 21 HB2 0.07 0.09 -0.17 -0.04 2.97 2.93 2jpiA2 CYS 21 HB3 0.08 0.09 0.01 -0.04 2.97 3.10 2jpiA2 LYS 22 H 0.12 0.19 -0.45 -0.55 8.42 7.73 2jpiA2 LYS 22 HA 0.08 0.13 0.48 -0.75 4.32 4.25 2jpiA2 LYS 22 HB2 0.07 0.08 -0.00 -0.04 1.87 1.98 2jpiA2 LYS 22 HB3 0.04 -0.01 0.06 -0.04 1.79 1.83 2jpiA2 LYS 22 HG2 0.04 -0.02 0.01 -0.04 1.46 1.45 2jpiA2 LYS 22 HG3 0.06 -0.06 -0.04 -0.04 1.46 1.38 2jpiA2 LYS 22 HD2 0.05 -0.04 0.00 -0.04 1.69 1.66 2jpiA2 LYS 22 HD3 0.07 0.14 0.06 -0.04 1.68 1.91 2jpiA2 LYS 22 HE2 0.04 -0.04 -0.04 -0.04 2.99 2.92 2jpiA2 LYS 22 HE3 0.04 0.02 -0.01 -0.04 2.99 2.99 2jpiA2 HIS 23 H 0.23 0.09 -0.59 -0.55 8.41 7.60 2jpiA2 HIS 23 HA -0.04 0.09 0.61 -0.75 4.63 4.54 2jpiA2 HIS 23 HB2 0.05 0.26 0.17 -0.04 3.26 3.70 2jpiA2 HIS 23 HB3 0.19 -0.10 0.23 -0.04 3.20 3.48 2jpiA2 HIS 23 HD2 -0.04 -0.01 -0.04 -0.04 6.97 6.84 2jpiA2 HIS 23 HE1 -0.48 -0.03 -0.06 -0.04 7.75 7.14 2jpiA2 TRP 24 H 0.52 0.68 0.18 -0.55 7.97 8.79 2jpiA2 TRP 24 HA 0.16 0.11 0.56 -0.75 4.62 4.69 2jpiA2 TRP 24 HB2 0.03 0.04 -0.01 -0.04 3.23 3.25 2jpiA2 TRP 24 HB3 0.08 -0.07 0.06 -0.04 3.23 3.26 2jpiA2 TRP 24 HD1 -0.11 0.03 0.08 -0.04 7.22 7.18 2jpiA2 TRP 24 HE1 -0.55 0.00 -0.03 -0.04 10.20 9.58 2jpiA2 TRP 24 HE3 0.13 -0.03 0.00 -0.04 7.59 7.65 2jpiA2 TRP 24 HZ2 -0.20 0.00 -0.04 -0.04 7.44 7.17 2jpiA2 TRP 24 HZ3 0.07 -0.02 -0.02 -0.04 7.13 7.12 2jpiA2 TRP 24 HH2 0.01 -0.01 -0.03 -0.04 7.19 7.12 2jpiA2 GLY 25 H 0.23 0.26 -0.47 -0.55 8.43 7.91 2jpiA2 GLY 25 HA2 0.16 -0.05 0.42 -0.51 4.01 4.03 2jpiA2 GLY 25 HA3 0.12 0.26 0.44 -0.51 4.01 4.32 2jpiA2 HIS 26 H 0.27 0.63 0.28 -0.55 8.41 9.05 2jpiA2 HIS 26 HA 0.02 0.22 0.88 -0.75 4.63 5.00 2jpiA2 HIS 26 HB2 0.04 0.09 -0.09 -0.04 3.26 3.27 2jpiA2 HIS 26 HB3 0.06 -0.05 -0.03 -0.04 3.20 3.14 2jpiA2 HIS 26 HD2 -0.00 -0.04 -0.02 -0.04 6.97 6.86 2jpiA2 HIS 26 HE1 -0.04 -0.03 0.02 -0.04 7.75 7.66 2jpiA2 LYS 27 H 0.18 0.05 0.22 -0.55 8.42 8.32 2jpiA2 LYS 27 HA -0.13 0.17 0.60 -0.75 4.32 4.20 2jpiA2 LYS 27 HB2 -0.04 0.09 -0.10 -0.04 1.87 1.78 2jpiA2 LYS 27 HB3 -0.07 -0.02 0.00 -0.04 1.79 1.66 2jpiA2 LYS 27 HG2 -0.32 -0.00 0.21 -0.04 1.46 1.30 2jpiA2 LYS 27 HG3 -0.15 -0.01 0.07 -0.04 1.46 1.32 2jpiA2 LYS 27 HD2 -1.38 0.01 -0.02 -0.04 1.69 0.26 2jpiA2 LYS 27 HD3 -0.60 -0.02 0.09 -0.04 1.68 1.10 2jpiA2 LYS 27 HE2 -0.04 0.01 0.01 -0.04 2.99 2.93 2jpiA2 LYS 27 HE3 0.10 0.00 -0.01 -0.04 2.99 3.04 2jpiA2 PHE 28 H 0.08 0.12 0.13 -0.55 8.34 8.12 2jpiA2 PHE 28 HA -0.09 0.19 0.82 -0.75 4.62 4.78 2jpiA2 PHE 28 HB2 -0.19 -0.02 -0.06 -0.04 3.15 2.84 2jpiA2 PHE 28 HB3 -0.40 0.10 0.02 -0.04 3.06 2.74 2jpiA2 PHE 28 HD2 -0.06 0.02 0.02 -0.04 7.28 7.22 2jpiA2 PHE 28 HE2 0.21 0.03 0.01 -0.04 7.38 7.59 2jpiA2 PHE 28 HZ 0.26 -0.03 0.01 -0.04 7.32 7.52 2jpiA2 GLU 29 H 0.03 0.23 0.19 -0.55 8.60 8.50 2jpiA2 GLU 29 HA -0.00 0.10 0.60 -0.75 4.29 4.24 2jpiA2 GLU 29 HB2 0.01 0.02 0.05 -0.04 2.09 2.12 2jpiA2 GLU 29 HB3 -0.01 0.03 0.12 -0.04 1.99 2.09 2jpiA2 GLU 29 HG2 -0.12 0.18 0.31 -0.04 2.34 2.67 2jpiA2 GLU 29 HG3 -0.29 -0.15 0.19 -0.04 2.34 2.04 2jpiA2 VAL 30 H 0.02 0.23 0.23 -0.55 8.24 8.16 2jpiA2 VAL 30 HA -0.05 0.44 1.19 -0.75 4.13 4.96 2jpiA2 VAL 30 HB 0.06 -0.09 0.08 -0.04 2.12 2.13 2jpiA2 VAL 30 HG13 0.01 -0.01 -0.19 -0.04 0.97 0.74 2jpiA2 VAL 30 HG23 0.06 0.13 0.17 -0.04 0.95 1.27 2jpiA2 GLU 31 H 0.11 0.63 0.38 -0.55 8.60 9.17 2jpiA2 GLU 31 HA 0.09 0.17 0.79 -0.75 4.29 4.59 2jpiA2 GLU 31 HB2 0.34 0.02 0.12 -0.04 2.09 2.53 2jpiA2 GLU 31 HB3 0.17 -0.05 0.01 -0.04 1.99 2.08 2jpiA2 GLU 31 HG2 0.06 -0.02 0.05 -0.04 2.34 2.39 2jpiA2 GLU 31 HG3 0.10 0.04 0.04 -0.04 2.34 2.48 2jpiA2 LEU 32 H 0.06 0.19 0.16 -0.55 8.37 8.24 2jpiA2 LEU 32 HA 0.06 0.16 0.97 -0.75 4.35 4.79 2jpiA2 LEU 32 HB2 0.06 0.03 -0.15 -0.04 1.64 1.54 2jpiA2 LEU 32 HB3 0.04 -0.01 0.18 -0.04 1.64 1.81 2jpiA2 LEU 32 HG 0.06 0.01 0.15 -0.04 1.64 1.83 2jpiA2 LEU 32 HD13 0.05 0.06 0.03 -0.04 0.93 1.02 2jpiA2 LEU 32 HD23 0.04 -0.00 -0.24 -0.04 0.89 0.64 2jpiA2 THR 33 H 0.05 0.51 0.30 -0.55 8.28 8.59 2jpiA2 THR 33 HA 0.02 0.25 0.95 -0.75 4.39 4.86 2jpiA2 THR 33 HB 0.01 0.01 -0.00 -0.04 4.32 4.30 2jpiA2 THR 33 HG23 0.01 0.00 -0.11 -0.04 1.22 1.08 2jpiA2 PRO 34 HA 0.03 0.12 0.47 -0.51 4.44 4.54 2jpiA2 PRO 34 HB2 0.03 0.02 0.29 -0.04 2.28 2.58 2jpiA2 PRO 34 HB3 0.02 0.04 0.15 -0.04 2.02 2.18 2jpiA2 PRO 34 HG2 0.02 0.03 0.08 -0.04 2.03 2.12 2jpiA2 PRO 34 HG3 0.02 0.05 0.11 -0.04 2.03 2.17 2jpiA2 PRO 34 HD2 0.02 0.09 0.17 -0.04 3.68 3.92 2jpiA2 PRO 34 HD3 0.02 0.18 0.21 -0.04 3.65 4.01 2jpiA2 GLU 35 H 0.03 0.72 -0.08 -0.55 8.60 8.72 2jpiA2 GLU 35 HA 0.04 0.10 0.56 -0.75 4.29 4.24 2jpiA2 GLU 35 HB2 0.01 -0.04 -0.17 -0.04 2.09 1.85 2jpiA2 GLU 35 HB3 -0.01 -0.04 -0.02 -0.04 1.99 1.88 2jpiA2 GLU 35 HG2 0.02 0.11 0.20 -0.04 2.34 2.63 2jpiA2 GLU 35 HG3 0.02 -0.06 -0.58 -0.04 2.34 1.68 2jpiA2 ARG 36 H 0.03 0.23 0.24 -0.55 8.46 8.42 2jpiA2 ARG 36 HA 0.04 0.25 0.75 -0.75 4.34 4.63 2jpiA2 ARG 36 HB2 0.04 -0.08 -0.01 -0.04 1.90 1.80 2jpiA2 ARG 36 HB3 0.02 0.00 -0.11 -0.04 1.80 1.67 2jpiA2 ARG 36 HG2 0.01 -0.15 -0.35 -0.04 1.67 1.14 2jpiA2 ARG 36 HG3 0.02 -0.00 -0.28 -0.04 1.67 1.37 2jpiA2 ARG 36 HD2 0.01 -0.01 -0.22 -0.04 3.22 2.96 2jpiA2 ARG 36 HD3 -0.01 -0.00 -0.19 -0.04 3.22 2.98 2jpiA2 GLY 37 H 0.06 0.33 0.40 -0.55 8.43 8.68 2jpiA2 GLY 37 HA2 0.09 0.24 1.01 -0.51 4.01 4.84 2jpiA2 GLY 37 HA3 0.07 0.11 0.40 -0.51 4.01 4.08 2jpiA2 PHE 38 H 0.15 0.44 0.25 -0.55 8.34 8.63 2jpiA2 PHE 38 HA -0.02 0.19 1.00 -0.75 4.62 5.04 2jpiA2 PHE 38 HB2 -0.01 0.03 -0.14 -0.04 3.15 2.99 2jpiA2 PHE 38 HB3 -0.00 -0.09 0.15 -0.04 3.06 3.08 2jpiA2 PHE 38 HD2 -0.01 -0.01 -0.07 -0.04 7.28 7.15 2jpiA2 PHE 38 HE2 -0.01 0.01 -0.08 -0.04 7.38 7.26 2jpiA2 PHE 38 HZ -0.01 0.04 -0.05 -0.04 7.32 7.26 2jpiA2 ILE 39 H -0.26 0.38 0.12 -0.55 8.25 7.95 2jpiA2 ILE 39 HA -0.40 0.57 1.16 -0.75 4.18 4.76 2jpiA2 ILE 39 HB -0.28 -0.03 0.13 -0.04 1.89 1.66 2jpiA2 ILE 39 HG12 -0.09 0.03 -0.40 -0.04 1.49 0.99 2jpiA2 ILE 39 HG13 -0.09 0.07 -0.15 -0.04 1.21 1.00 2jpiA2 ILE 39 HG23 -0.50 0.02 -0.16 -0.04 0.93 0.25 2jpiA2 ILE 39 HD13 -0.08 -0.01 -0.16 -0.04 0.88 0.59 2jpiA2 ASP 40 H -0.53 0.42 0.22 -0.55 8.40 7.97 2jpiA2 ASP 40 HA -0.27 0.08 1.00 -0.75 4.63 4.69 2jpiA2 ASP 40 HB2 -0.17 0.17 0.22 -0.04 2.71 2.89 2jpiA2 ASP 40 HB3 -0.43 -0.01 0.16 -0.04 2.70 2.37 2jpiA2 PHE 41 H 0.00 0.20 -0.01 -0.55 8.34 7.98 2jpiA2 PHE 41 HA -0.10 0.23 0.79 -0.75 4.62 4.79 2jpiA2 PHE 41 HB2 -0.24 -0.03 -0.05 -0.04 3.15 2.79 2jpiA2 PHE 41 HB3 -0.19 0.00 0.08 -0.04 3.06 2.91 2jpiA2 PHE 41 HD2 -0.83 -0.00 -0.07 -0.04 7.28 6.33 2jpiA2 PHE 41 HE2 -0.65 0.02 -0.08 -0.04 7.38 6.63 2jpiA2 PHE 41 HZ -0.44 0.01 -0.08 -0.04 7.32 6.78 2jpiA2 GLY 42 H 0.05 0.12 -0.21 -0.55 8.43 7.84 2jpiA2 GLY 42 HA2 0.07 0.06 0.32 -0.51 4.01 3.96 2jpiA2 GLY 42 HA3 0.11 0.21 0.97 -0.51 4.01 4.79 2jpiA2 ASP 43 H 0.06 0.23 -0.04 -0.55 8.40 8.10 2jpiA2 ASP 43 HA 0.01 0.20 0.71 -0.75 4.63 4.80 2jpiA2 ASP 43 HB2 0.02 0.01 0.14 -0.04 2.71 2.83 2jpiA2 ASP 43 HB3 0.01 -0.04 0.24 -0.04 2.70 2.87 2jpiA2 SER 44 H 0.01 0.40 -0.50 -0.55 8.46 7.82 2jpiA2 SER 44 HA -0.02 0.14 0.46 -0.75 4.49 4.31 2jpiA2 SER 44 HB2 -0.03 0.12 0.47 -0.04 3.95 4.47 2jpiA2 SER 44 HB3 -0.02 -0.13 -0.22 -0.04 3.93 3.53 2jpiA2 ASN 45 H -0.01 0.34 0.35 -0.55 8.53 8.66 2jpiA2 ASN 45 HA -0.08 0.04 0.64 -0.75 4.76 4.61 2jpiA2 ASN 45 HB2 0.07 0.03 -0.22 -0.04 2.88 2.72 2jpiA2 ASN 45 HB3 0.11 -0.04 -0.06 -0.04 2.79 2.77 2jpiA2 ASN 45 HD21 0.14 -0.00 -0.11 -0.04 7.03 7.02 2jpiA2 ASN 45 HD22 0.22 -0.04 0.02 -0.04 7.74 7.90 2jpiA2 CYS 46 H -0.12 0.27 0.11 -0.55 8.50 8.22 2jpiA2 CYS 46 HA -0.02 0.11 0.87 -0.75 4.58 4.79 2jpiA2 CYS 46 HB2 -0.06 -0.02 -0.13 -0.04 2.97 2.72 2jpiA2 CYS 46 HB3 -0.07 0.03 0.18 -0.04 2.97 3.07 2jpiA2 GLU 47 H 0.04 0.59 0.34 -0.55 8.60 9.03 2jpiA2 GLU 47 HA 0.10 0.39 1.11 -0.75 4.29 5.14 2jpiA2 GLU 47 HB2 0.16 -0.09 0.03 -0.04 2.09 2.16 2jpiA2 GLU 47 HB3 0.06 -0.05 0.02 -0.04 1.99 1.98 2jpiA2 GLU 47 HG2 0.07 -0.07 -0.06 -0.04 2.34 2.24 2jpiA2 GLU 47 HG3 0.20 0.19 0.07 -0.04 2.34 2.75 2jpiA2 LEU 48 H 0.06 0.35 0.35 -0.55 8.37 8.59 2jpiA2 LEU 48 HA 0.02 0.20 1.10 -0.75 4.35 4.92 2jpiA2 LEU 48 HB2 0.05 0.05 -0.06 -0.04 1.64 1.64 2jpiA2 LEU 48 HB3 0.02 0.05 -0.00 -0.04 1.64 1.67 2jpiA2 LEU 48 HG 0.06 -0.18 0.19 -0.04 1.64 1.67 2jpiA2 LEU 48 HD13 0.09 0.02 -0.05 -0.04 0.93 0.95 2jpiA2 LEU 48 HD23 0.03 0.07 -0.18 -0.04 0.89 0.77 2jpiA2 LEU 49 H 0.01 0.72 0.34 -0.55 8.37 8.89 2jpiA2 LEU 49 HA 0.01 0.34 1.00 -0.75 4.35 4.95 2jpiA2 LEU 49 HB2 -0.01 -0.03 0.08 -0.04 1.64 1.65 2jpiA2 LEU 49 HB3 -0.00 -0.18 0.20 -0.04 1.64 1.61 2jpiA2 LEU 49 HG -0.01 0.21 0.12 -0.04 1.64 1.92 2jpiA2 LEU 49 HD13 -0.02 -0.01 -0.07 -0.04 0.93 0.79 2jpiA2 LEU 49 HD23 0.04 -0.02 -0.09 -0.04 0.89 0.78 2jpiA2 ALA 50 H 0.01 0.73 0.25 -0.55 8.40 8.84 2jpiA2 ALA 50 HA -0.02 0.19 0.98 -0.75 4.34 4.75 2jpiA2 ALA 50 HB3 0.01 -0.03 -0.54 -0.04 1.41 0.81 2jpiA2 HIS 51 H -0.17 0.95 0.39 -0.55 8.41 9.03 2jpiA2 HIS 51 HA -0.18 0.28 1.00 -0.75 4.63 4.97 2jpiA2 HIS 51 HB2 -0.88 0.04 0.05 -0.04 3.26 2.44 2jpiA2 HIS 51 HB3 -0.99 -0.20 0.13 -0.04 3.20 2.09 2jpiA2 HIS 51 HD2 -0.07 0.11 0.11 -0.04 6.97 7.08 2jpiA2 HIS 51 HE1 0.07 0.01 0.04 -0.04 7.75 7.82 2jpiA2 PRO 52 HA -0.15 -0.05 0.43 -0.51 4.44 4.16 2jpiA2 PRO 52 HB2 -0.17 0.07 0.05 -0.04 2.28 2.20 2jpiA2 PRO 52 HB3 -0.14 0.06 0.18 -0.04 2.02 2.07 2jpiA2 PRO 52 HG2 -0.39 0.10 0.12 -0.04 2.03 1.82 2jpiA2 PRO 52 HG3 -0.25 0.06 0.14 -0.04 2.03 1.94 2jpiA2 PRO 52 HD2 -1.37 0.14 0.26 -0.04 3.68 2.66 2jpiA2 PRO 52 HD3 -0.54 0.21 0.28 -0.04 3.65 3.55 2jpiA2 ASP 53 H -0.11 -0.08 -0.51 -0.55 8.40 7.14 2jpiA2 ASP 53 HA 0.01 0.23 1.01 -0.75 4.63 5.13 2jpiA2 ASP 53 HB2 0.03 -0.06 -0.19 -0.04 2.71 2.45 2jpiA2 ASP 53 HB3 0.14 -0.01 -0.00 -0.04 2.70 2.78 2jpiA2 HIS 54 H -0.18 0.00 0.12 -0.55 8.41 7.81 2jpiA2 HIS 54 HA 0.10 0.12 1.02 -0.75 4.63 5.11 2jpiA2 HIS 54 HB2 0.20 0.07 0.12 -0.04 3.26 3.60 2jpiA2 HIS 54 HB3 0.14 0.08 -0.07 -0.04 3.20 3.31 2jpiA2 HIS 54 HD2 0.16 -0.00 -0.09 -0.04 6.97 6.99 2jpiA2 HIS 54 HE1 -0.15 0.03 -0.06 -0.04 7.75 7.52 2jpiA2 VAL 55 H 0.20 0.57 0.36 -0.55 8.24 8.82 2jpiA2 VAL 55 HA 0.04 0.20 0.97 -0.75 4.13 4.58 2jpiA2 VAL 55 HB 0.07 -0.10 -0.20 -0.04 2.12 1.85 2jpiA2 VAL 55 HG13 0.09 -0.01 -0.12 -0.04 0.97 0.89 2jpiA2 VAL 55 HG23 0.06 -0.01 0.05 -0.04 0.95 1.00 2jpiA2 LEU 56 H 0.01 0.74 0.40 -0.55 8.37 8.98 2jpiA2 LEU 56 HA -0.09 0.35 1.16 -0.75 4.35 5.02 2jpiA2 LEU 56 HB2 -0.06 -0.05 0.08 -0.04 1.64 1.57 2jpiA2 LEU 56 HB3 -0.05 -0.04 -0.02 -0.04 1.64 1.49 2jpiA2 LEU 56 HG -0.50 0.00 -0.05 -0.04 1.64 1.05 2jpiA2 LEU 56 HD13 -0.11 -0.00 -0.06 -0.04 0.93 0.71 2jpiA2 LEU 56 HD23 -0.10 0.04 -0.08 -0.04 0.89 0.70 2jpiA2 MET 57 H -0.00 0.47 0.32 -0.55 8.47 8.71 2jpiA2 MET 57 HA 0.01 0.21 1.15 -0.75 4.52 5.14 2jpiA2 MET 57 HB2 0.03 -0.11 0.22 -0.04 2.15 2.25 2jpiA2 MET 57 HB3 -0.01 0.05 0.06 -0.04 2.03 2.09 2jpiA2 MET 57 HG2 0.02 0.07 -0.33 -0.04 2.63 2.34 2jpiA2 MET 57 HG3 0.03 0.09 -0.26 -0.04 2.56 2.38 2jpiA2 MET 57 HE3 0.07 0.01 -0.24 -0.04 2.10 1.90 2jpiA2 ILE 58 H 0.01 0.57 0.27 -0.55 8.25 8.56 2jpiA2 ILE 58 HA 0.03 0.37 1.16 -0.75 4.18 4.99 2jpiA2 ILE 58 HB 0.03 -0.07 0.02 -0.04 1.89 1.83 2jpiA2 ILE 58 HG12 0.01 -0.03 -0.50 -0.04 1.49 0.92 2jpiA2 ILE 58 HG13 0.00 -0.05 -0.17 -0.04 1.21 0.95 2jpiA2 ILE 58 HG23 0.03 0.05 -0.05 -0.04 0.93 0.92 2jpiA2 ILE 58 HD13 0.01 0.01 -0.09 -0.04 0.88 0.77 2jpiA2 LEU 59 H 0.03 0.30 0.31 -0.55 8.37 8.47 2jpiA2 LEU 59 HA 0.01 0.14 1.01 -0.75 4.35 4.76 2jpiA2 LEU 59 HB2 -0.01 0.06 0.17 -0.04 1.64 1.82 2jpiA2 LEU 59 HB3 -0.02 -0.04 -0.00 -0.04 1.64 1.54 2jpiA2 LEU 59 HG 0.01 0.24 0.12 -0.04 1.64 1.97 2jpiA2 LEU 59 HD13 0.04 0.02 0.07 -0.04 0.93 1.01 2jpiA2 LEU 59 HD23 0.05 -0.03 -0.10 -0.04 0.89 0.77 2jpiA2 ASN 60 H 0.01 0.48 0.12 -0.55 8.53 8.59 2jpiA2 ASN 60 HA 0.01 0.34 0.91 -0.75 4.76 5.27 2jpiA2 ASN 60 HB2 0.07 -0.10 -0.12 -0.04 2.88 2.69 2jpiA2 ASN 60 HB3 0.03 -0.02 -0.03 -0.04 2.79 2.73 2jpiA2 ASN 60 HD21 0.08 -0.08 -0.15 -0.04 7.03 6.84 2jpiA2 ASN 60 HD22 0.03 0.02 -0.10 -0.04 7.74 7.65 2jpiA2 SER 61 H -0.05 0.52 0.14 -0.55 8.46 8.52 2jpiA2 SER 61 HA -0.07 0.24 0.98 -0.75 4.49 4.88 2jpiA2 SER 61 HB2 -0.02 -0.00 0.09 -0.04 3.95 3.97 2jpiA2 SER 61 HB3 -0.04 0.00 0.13 -0.04 3.93 3.98 2jpiA2 PRO 62 HA -0.53 0.29 0.53 -0.51 4.44 4.23 2jpiA2 PRO 62 HB2 -0.12 -0.00 0.13 -0.04 2.28 2.24 2jpiA2 PRO 62 HB3 -0.14 0.08 0.13 -0.04 2.02 2.04 2jpiA2 PRO 62 HG2 -0.07 -0.05 0.09 -0.04 2.03 1.96 2jpiA2 PRO 62 HG3 -0.06 0.02 0.11 -0.04 2.03 2.06 2jpiA2 PRO 62 HD2 -0.07 0.13 0.43 -0.04 3.68 4.13 2jpiA2 PRO 62 HD3 -0.08 0.10 0.08 -0.04 3.65 3.71 2jpiA2 ASP 63 H -0.13 0.11 -0.29 -0.55 8.40 7.54 2jpiA2 ASP 63 HA 0.34 0.24 0.76 -0.75 4.63 5.22 2jpiA2 ASP 63 HB2 0.05 0.21 -0.05 -0.04 2.71 2.88 2jpiA2 ASP 63 HB3 0.02 -0.03 0.03 -0.04 2.70 2.68 2jpiA2 GLU 64 H 0.28 0.25 0.14 -0.55 8.60 8.72 2jpiA2 GLU 64 HA 0.17 0.11 0.42 -0.75 4.29 4.23 2jpiA2 GLU 64 HB2 0.03 -0.00 0.15 -0.04 2.09 2.23 2jpiA2 GLU 64 HB3 0.00 0.05 -0.02 -0.04 1.99 1.98 2jpiA2 GLU 64 HG2 -0.03 0.07 0.03 -0.04 2.34 2.36 2jpiA2 GLU 64 HG3 0.04 0.05 0.05 -0.04 2.34 2.44 2jpiA2 ASP 65 H 0.04 0.10 -0.15 -0.55 8.40 7.85 2jpiA2 ASP 65 HA -0.04 0.10 0.32 -0.75 4.63 4.27 2jpiA2 ASP 65 HB2 -0.00 0.02 0.10 -0.04 2.71 2.78 2jpiA2 ASP 65 HB3 0.01 -0.05 0.05 -0.04 2.70 2.67 2jpiA2 SER 66 H 0.03 0.05 -0.29 -0.55 8.46 7.70 2jpiA2 SER 66 HA 0.05 0.08 0.38 -0.75 4.49 4.24 2jpiA2 SER 66 HB2 -0.00 -0.01 0.22 -0.04 3.95 4.11 2jpiA2 SER 66 HB3 -0.02 0.03 0.06 -0.04 3.93 3.96 2jpiA2 LEU 67 H 0.04 0.73 0.03 -0.55 8.37 8.63 2jpiA2 LEU 67 HA 0.02 -0.05 0.31 -0.75 4.35 3.88 2jpiA2 LEU 67 HB2 0.16 0.03 -0.01 -0.04 1.64 1.79 2jpiA2 LEU 67 HB3 0.11 -0.07 0.30 -0.04 1.64 1.94 2jpiA2 LEU 67 HG 0.11 -0.08 -0.08 -0.04 1.64 1.55 2jpiA2 LEU 67 HD13 0.25 0.04 -0.03 -0.04 0.93 1.14 2jpiA2 LEU 67 HD23 0.02 0.01 -0.28 -0.04 0.89 0.60 2jpiA2 ALA 68 H -0.01 1.04 -0.00 -0.55 8.40 8.88 2jpiA2 ALA 68 HA -0.12 -0.00 0.44 -0.75 4.34 3.90 2jpiA2 ALA 68 HB3 -0.17 0.02 0.03 -0.04 1.41 1.25 2jpiA2 HIS 69 H 0.02 0.51 -0.23 -0.55 8.41 8.17 2jpiA2 HIS 69 HA -0.15 -0.04 0.38 -0.75 4.63 4.06 2jpiA2 HIS 69 HB2 -0.12 0.16 0.18 -0.04 3.26 3.44 2jpiA2 HIS 69 HB3 -0.15 0.09 0.20 -0.04 3.20 3.30 2jpiA2 HIS 69 HD2 -0.17 -0.05 -0.05 -0.04 6.97 6.65 2jpiA2 HIS 69 HE1 -0.24 0.00 -0.01 -0.04 7.75 7.46 2jpiA2 MET 70 H -0.05 0.57 -0.30 -0.55 8.47 8.14 2jpiA2 MET 70 HA -0.21 0.06 0.58 -0.75 4.52 4.19 2jpiA2 MET 70 HB2 -0.06 -0.05 0.16 -0.04 2.15 2.16 2jpiA2 MET 70 HB3 -0.09 -0.01 0.11 -0.04 2.03 2.00 2jpiA2 MET 70 HG2 -0.05 0.21 -0.02 -0.04 2.63 2.73 2jpiA2 MET 70 HG3 -0.05 0.01 0.05 -0.04 2.56 2.53 2jpiA2 MET 70 HE3 -0.07 -0.03 -0.18 -0.04 2.10 1.78 2jpiA2 GLN 71 H -0.06 0.57 0.13 -0.55 8.47 8.57 2jpiA2 GLN 71 HA -0.05 0.00 0.28 -0.75 4.36 3.84 2jpiA2 GLN 71 HB2 -0.01 -0.02 -0.06 -0.04 2.15 2.02 2jpiA2 GLN 71 HB3 0.01 -0.05 0.01 -0.04 2.02 1.96 2jpiA2 GLN 71 HG2 -0.01 -0.01 -0.08 -0.04 2.40 2.26 2jpiA2 GLN 71 HG3 -0.09 0.05 0.28 -0.04 2.39 2.59 2jpiA2 GLN 71 HE21 -0.27 0.14 0.01 -0.04 6.97 6.80 2jpiA2 GLN 71 HE22 -0.64 -0.01 -0.08 -0.04 7.69 6.93 2jpiA2 ASN 72 H -0.11 0.59 -0.47 -0.55 8.53 7.99 2jpiA2 ASN 72 HA -0.12 0.05 0.54 -0.75 4.76 4.48 2jpiA2 ASN 72 HB2 -0.17 0.16 0.05 -0.04 2.88 2.88 2jpiA2 ASN 72 HB3 -0.10 0.03 -0.03 -0.04 2.79 2.64 2jpiA2 ASN 72 HD21 -0.28 -0.01 -0.05 -0.04 7.03 6.64 2jpiA2 ASN 72 HD22 -0.17 -0.00 -0.04 -0.04 7.74 7.49 2jpiA2 VAL 73 H -0.14 0.42 -0.14 -0.55 8.24 7.83 2jpiA2 VAL 73 HA -0.19 -0.01 0.34 -0.75 4.13 3.52 2jpiA2 VAL 73 HB -0.27 0.14 0.26 -0.04 2.12 2.21 2jpiA2 VAL 73 HG13 -0.38 -0.03 -0.13 -0.04 0.97 0.38 2jpiA2 VAL 73 HG23 -0.22 -0.04 0.11 -0.04 0.95 0.76 2jpiA2 VAL 74 H -0.28 0.42 -0.43 -0.55 8.24 7.40 2jpiA2 VAL 74 HA -0.82 0.04 0.45 -0.75 4.13 3.05 2jpiA2 VAL 74 HB -0.12 0.10 0.01 -0.04 2.12 2.06 2jpiA2 VAL 74 HG13 -0.04 -0.02 -0.17 -0.04 0.97 0.70 2jpiA2 VAL 74 HG23 -0.15 0.01 -0.10 -0.04 0.95 0.67 2jpiA2 ALA 75 H -0.13 0.36 -0.16 -0.55 8.40 7.92 2jpiA2 ALA 75 HA -0.01 -0.03 0.25 -0.75 4.34 3.80 2jpiA2 ALA 75 HB3 -0.01 0.05 0.09 -0.04 1.41 1.50 2jpiA2 ASP 76 H -0.16 0.35 -0.85 -0.55 8.40 7.20 2jpiA2 ASP 76 HA 0.01 0.05 0.47 -0.75 4.63 4.41 2jpiA2 ASP 76 HB2 -0.05 0.09 0.02 -0.04 2.71 2.73 2jpiA2 ASP 76 HB3 0.10 0.07 0.00 -0.04 2.70 2.83 2jpiA2 HIS 77 H -0.17 0.38 0.01 -0.55 8.41 8.10 2jpiA2 HIS 77 HA -0.01 0.01 0.41 -0.75 4.63 4.28 2jpiA2 HIS 77 HB2 -0.02 0.05 0.11 -0.04 3.26 3.37 2jpiA2 HIS 77 HB3 -0.01 -0.03 0.03 -0.04 3.20 3.15 2jpiA2 HIS 77 HD2 -0.14 -0.04 -0.04 -0.04 6.97 6.70 2jpiA2 HIS 77 HE1 -0.37 -0.07 -0.00 -0.04 7.75 7.26 2jpiA2 LEU 78 H 0.05 0.52 -0.27 -0.55 8.37 8.13 2jpiA2 LEU 78 HA 0.07 0.02 0.32 -0.75 4.35 4.00 2jpiA2 LEU 78 HB2 0.05 0.15 -0.08 -0.04 1.64 1.72 2jpiA2 LEU 78 HB3 0.08 -0.03 -0.09 -0.04 1.64 1.56 2jpiA2 LEU 78 HG 0.06 0.07 -0.18 -0.04 1.64 1.55 2jpiA2 LEU 78 HD13 0.08 -0.01 -0.20 -0.04 0.93 0.76 2jpiA2 LEU 78 HD23 0.15 -0.02 -0.17 -0.04 0.89 0.81 2jpiA2 GLN 79 H 0.04 0.24 -0.65 -0.55 8.47 7.55 2jpiA2 GLN 79 HA 0.03 0.16 0.51 -0.75 4.36 4.30 2jpiA2 GLN 79 HB2 0.03 0.07 0.09 -0.04 2.15 2.30 2jpiA2 GLN 79 HB3 0.03 0.17 0.16 -0.04 2.02 2.34 2jpiA2 GLN 79 HG2 0.02 -0.04 -0.20 -0.04 2.40 2.14 2jpiA2 GLN 79 HG3 0.02 0.10 0.01 -0.04 2.39 2.48 2jpiA2 GLN 79 HE21 0.02 -0.01 -0.11 -0.04 6.97 6.83 2jpiA2 GLN 79 HE22 0.02 -0.04 -0.06 -0.04 7.69 7.58 2jpiA2 ARG 80 H 0.02 0.47 -0.09 -0.55 8.46 8.31 2jpiA2 ARG 80 HA -0.00 0.02 0.35 -0.75 4.34 3.95 2jpiA2 ARG 80 HB2 -0.04 0.10 0.08 -0.04 1.90 2.00 2jpiA2 ARG 80 HB3 -0.03 -0.05 0.01 -0.04 1.80 1.70 2jpiA2 ARG 80 HG2 0.03 -0.03 0.00 -0.04 1.67 1.64 2jpiA2 ARG 80 HG3 0.06 0.04 -0.01 -0.04 1.67 1.72 2jpiA2 ARG 80 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.15 2jpiA2 ARG 80 HD3 0.05 -0.02 -0.04 -0.04 3.22 3.17 2jpiA2 MET 81 H -0.10 0.33 -0.38 -0.55 8.47 7.78 2jpiA2 MET 81 HA -0.18 0.06 0.52 -0.75 4.52 4.17 2jpiA2 MET 81 HB2 -0.73 -0.06 0.08 -0.04 2.15 1.40 2jpiA2 MET 81 HB3 -0.80 -0.03 0.04 -0.04 2.03 1.19 2jpiA2 MET 81 HG2 -0.25 -0.12 -0.05 -0.04 2.63 2.17 2jpiA2 MET 81 HG3 -0.10 0.09 0.07 -0.04 2.56 2.58 2jpiA2 MET 81 HE3 0.30 -0.05 -0.09 -0.04 2.10 2.22 2jpiA2 ALA 82 H -0.01 0.22 -0.76 -0.55 8.40 7.30 2jpiA2 ALA 82 HA 0.04 0.03 0.81 -0.75 4.34 4.47 2jpiA2 ALA 82 HB3 0.06 0.04 0.13 -0.04 1.41 1.61 2jpiA2 ASN 83 H 0.02 0.06 -0.06 -0.55 8.53 8.00 2jpiA2 ASN 83 HA 0.02 0.18 0.37 -0.75 4.76 4.57 2jpiA2 ASN 83 HB2 0.01 0.05 0.11 -0.04 2.88 3.01 2jpiA2 ASN 83 HB3 0.01 -0.06 0.11 -0.04 2.79 2.81 2jpiA2 ASN 83 HD21 0.01 -0.05 0.08 -0.04 7.03 7.03 2jpiA2 ASN 83 HD22 0.01 0.02 0.03 -0.04 7.74 7.75 2jpiA2 SER 84 H 0.01 0.10 0.07 -0.55 8.46 8.10 2jpiA2 SER 84 HA 0.01 -0.02 0.40 -0.75 4.49 4.12 2jpiA2 SER 84 HB2 0.02 0.04 -0.45 -0.04 3.95 3.52 2jpiA2 SER 84 HB3 0.02 -0.01 0.27 -0.04 3.93 4.16 2jpiA2 GLU 85 H 0.02 0.57 0.15 -0.55 8.60 8.79 2jpiA2 GLU 85 HA 0.02 0.14 0.88 -0.75 4.29 4.58 2jpiA2 GLU 85 HB2 0.02 -0.02 -0.03 -0.04 2.09 2.02 2jpiA2 GLU 85 HB3 0.02 -0.01 -0.01 -0.04 1.99 1.94 2jpiA2 GLU 85 HG2 0.03 0.18 0.13 -0.04 2.34 2.64 2jpiA2 GLU 85 HG3 0.03 -0.10 -0.21 -0.04 2.34 2.02 2jpiA2 SER 86 H 0.02 0.12 0.03 -0.55 8.46 8.09 2jpiA2 SER 86 HA 0.03 0.13 0.46 -0.75 4.49 4.36 2jpiA2 SER 86 HB2 0.03 -0.03 0.17 -0.04 3.95 4.09 2jpiA2 SER 86 HB3 0.03 0.04 0.10 -0.04 3.93 4.06 2jpiA2 LEU 87 H 0.03 0.71 0.13 -0.55 8.37 8.70 2jpiA2 LEU 87 HA 0.04 -0.00 0.27 -0.75 4.35 3.91 2jpiA2 LEU 87 HB2 0.04 0.02 -0.13 -0.04 1.64 1.53 2jpiA2 LEU 87 HB3 0.05 -0.05 -0.08 -0.04 1.64 1.53 2jpiA2 LEU 87 HG 0.05 -0.11 -0.39 -0.04 1.64 1.14 2jpiA2 LEU 87 HD13 0.07 -0.01 -0.24 -0.04 0.93 0.70 2jpiA2 LEU 87 HD23 0.05 0.07 -0.07 -0.04 0.89 0.90 2jpiA2 GLU 88 H 0.04 0.10 -0.03 -0.55 8.60 8.17 2jpiA2 GLU 88 HA 0.04 0.11 0.48 -0.75 4.29 4.17 2jpiA2 GLU 88 HB2 0.03 -0.02 0.07 -0.04 2.09 2.13 2jpiA2 GLU 88 HB3 0.03 -0.02 0.21 -0.04 1.99 2.17 2jpiA2 GLU 88 HG2 0.01 0.04 -0.08 -0.04 2.34 2.28 2jpiA2 GLU 88 HG3 0.01 -0.02 0.00 -0.04 2.34 2.30 2jpiA2 ILE 89 H 0.07 0.37 0.33 -0.55 8.25 8.47 2jpiA2 ILE 89 HA 0.07 0.19 0.90 -0.75 4.18 4.59 2jpiA2 ILE 89 HB 0.10 -0.06 -0.14 -0.04 1.89 1.76 2jpiA2 ILE 89 HG12 0.23 -0.09 -0.07 -0.04 1.49 1.52 2jpiA2 ILE 89 HG13 0.14 -0.05 -0.08 -0.04 1.21 1.18 2jpiA2 ILE 89 HG23 0.07 0.04 -0.47 -0.04 0.93 0.53 2jpiA2 ILE 89 HD13 0.11 0.04 0.11 -0.04 0.88 1.10 2jpiA2 ALA 90 H 0.04 0.26 0.15 -0.55 8.40 8.31 2jpiA2 ALA 90 HA -0.16 0.16 0.93 -0.75 4.34 4.52 2jpiA2 ALA 90 HB3 -0.09 0.00 0.12 -0.04 1.41 1.40 2jpiA2 TRP 91 H -0.43 0.23 0.15 -0.55 7.97 7.38 2jpiA2 TRP 91 HA 0.01 0.09 0.71 -0.75 4.62 4.68 2jpiA2 TRP 91 HB2 0.00 0.04 -0.08 -0.04 3.23 3.15 2jpiA2 TRP 91 HB3 -0.00 0.02 -0.06 -0.04 3.23 3.15 2jpiA2 TRP 91 HD1 -0.00 0.11 0.05 -0.04 7.22 7.33 2jpiA2 TRP 91 HE1 -0.00 0.02 0.04 -0.04 10.20 10.21 2jpiA2 TRP 91 HE3 -0.00 0.13 -0.65 -0.04 7.59 7.02 2jpiA2 TRP 91 HZ2 -0.01 -0.00 0.00 -0.04 7.44 7.39 2jpiA2 TRP 91 HZ3 -0.01 -0.03 -0.13 -0.04 7.13 6.92 2jpiA2 TRP 91 HH2 -0.01 -0.02 -0.02 -0.04 7.19 7.10 2jpiA2 GLN 92 H 0.20 0.13 0.14 -0.55 8.47 8.39 2jpiA2 GLN 92 HA -0.01 0.22 0.73 -0.75 4.36 4.54 2jpiA2 GLN 92 HB2 0.09 -0.21 0.27 -0.04 2.15 2.26 2jpiA2 GLN 92 HB3 0.06 -0.04 0.18 -0.04 2.02 2.18 2jpiA2 GLN 92 HG2 0.01 -0.01 0.10 -0.04 2.40 2.46 2jpiA2 GLN 92 HG3 -0.03 0.04 0.01 -0.04 2.39 2.36 2jpiA2 GLN 92 HE21 -0.02 -0.17 -0.26 -0.04 6.97 6.48 2jpiA2 GLN 92 HE22 0.05 0.04 0.30 -0.04 7.69 8.04 2jpiA2 PRO 93 HA 0.29 0.07 0.33 -0.51 4.44 4.62 2jpiA2 PRO 93 HB2 0.05 -0.03 0.03 -0.04 2.28 2.29 2jpiA2 PRO 93 HB3 0.08 0.03 0.06 -0.04 2.02 2.14 2jpiA2 PRO 93 HG2 0.02 0.11 0.12 -0.04 2.03 2.24 2jpiA2 PRO 93 HG3 0.06 0.06 0.11 -0.04 2.03 2.22 2jpiA2 PRO 93 HD2 0.03 0.10 0.27 -0.04 3.68 4.04 2jpiA2 PRO 93 HD3 -0.02 0.20 0.27 -0.04 3.65 4.06 2jpiA2 ALA 94 H 0.09 0.06 -0.24 -0.55 8.40 7.77 2jpiA2 ALA 94 HA 0.09 0.17 -0.14 -0.75 4.34 3.71 2jpiA2 ALA 94 HB3 0.12 -0.02 -0.06 -0.04 1.41 1.40 2jpiA2 GLU 95 H 0.04 0.12 0.13 -0.55 8.60 8.34 2jpiA2 GLU 95 HA 0.04 0.11 0.45 -0.75 4.29 4.13 2jpiA2 GLU 95 HB2 -0.07 0.11 -0.48 -0.04 2.09 1.61 2jpiA2 GLU 95 HB3 -0.04 -0.00 -0.16 -0.04 1.99 1.74 2jpiA2 GLU 95 HG2 -0.02 -0.14 0.09 -0.04 2.34 2.23 2jpiA2 GLU 95 HG3 0.04 0.07 0.19 -0.04 2.34 2.59 2jpiA2 SER 96 H 0.01 0.15 0.06 -0.55 8.46 8.13 2jpiA2 SER 96 HA 0.01 0.18 0.46 -0.75 4.49 4.38 2jpiA2 SER 96 HB2 0.00 0.04 0.08 -0.04 3.95 4.03 2jpiA2 SER 96 HB3 0.01 0.03 0.05 -0.04 3.93 3.98