============================================================================= 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 3.737 14.623 -8.473 -99.200 -91.000 HIS 7 0.900 -11.879 5.958 2.303 -99.200 -91.000 TYR 16 0.840 -4.092 -10.296 3.520 -99.200 -91.000 HIS 23 0.900 4.469 -11.926 -1.902 -99.200 -91.000 TRP 24 1.040 5.212 -7.688 -3.153 -99.200 -91.000 TRP6 24 1.020 5.178 -7.215 -5.465 -99.200 -91.000 HIS 26 0.900 12.894 -13.110 -2.843 -99.200 -91.000 PHE 28 1.000 13.002 -2.821 -5.209 -99.200 -91.000 PHE 38 1.000 9.653 3.755 3.840 -99.200 -91.000 PHE 41 1.000 10.313 -1.121 -5.911 -99.200 -91.000 HIS 51 0.900 -5.631 -0.305 14.217 -99.200 -91.000 HIS 54 0.900 -8.040 1.393 10.602 -99.200 -91.000 HIS 69 0.900 4.752 0.554 -11.142 -99.200 -91.000 HIS 77 0.900 0.140 -5.744 -3.386 -99.200 -91.000 TRP 91 1.040 -8.410 6.024 -8.167 -99.200 -91.000 TRP6 91 1.020 -7.963 8.046 -9.297 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpiA6 MET 1 HA -0.41 -0.09 -0.23 -0.75 4.52 3.03 2jpiA6 MET 1 HB2 -0.10 -0.01 -0.12 -0.04 2.15 1.88 2jpiA6 MET 1 HB3 -0.13 -0.03 -0.03 -0.04 2.03 1.79 2jpiA6 MET 1 HG2 -0.06 -0.01 0.02 -0.04 2.63 2.54 2jpiA6 MET 1 HG3 -0.07 0.01 0.16 -0.04 2.56 2.62 2jpiA6 MET 1 HE3 0.01 0.00 -0.01 -0.04 2.10 2.06 2jpiA6 PHE 2 H -0.72 0.38 0.12 -0.55 8.34 7.57 2jpiA6 PHE 2 HA 0.01 0.17 0.76 -0.75 4.62 4.80 2jpiA6 PHE 2 HB2 0.01 -0.04 -0.14 -0.04 3.15 2.93 2jpiA6 PHE 2 HB3 0.01 -0.02 -0.10 -0.04 3.06 2.91 2jpiA6 PHE 2 HD2 0.00 -0.01 -0.19 -0.04 7.28 7.05 2jpiA6 PHE 2 HE2 0.00 -0.24 -0.09 -0.04 7.38 7.01 2jpiA6 PHE 2 HZ 0.00 0.00 0.05 -0.04 7.32 7.34 2jpiA6 ARG 3 H 0.17 0.52 0.21 -0.55 8.46 8.80 2jpiA6 ARG 3 HA 0.07 0.23 0.93 -0.75 4.34 4.82 2jpiA6 ARG 3 HB2 0.06 -0.03 -0.16 -0.04 1.90 1.72 2jpiA6 ARG 3 HB3 0.05 -0.05 0.01 -0.04 1.80 1.77 2jpiA6 ARG 3 HG2 0.03 -0.11 -0.04 -0.04 1.67 1.51 2jpiA6 ARG 3 HG3 0.04 0.41 0.28 -0.04 1.67 2.35 2jpiA6 ARG 3 HD2 0.02 -0.04 0.06 -0.04 3.22 3.22 2jpiA6 ARG 3 HD3 0.02 0.00 -0.21 -0.04 3.22 2.99 2jpiA6 SER 4 H 0.06 0.19 0.29 -0.55 8.46 8.46 2jpiA6 SER 4 HA 0.08 0.13 0.93 -0.75 4.49 4.87 2jpiA6 SER 4 HB2 0.13 0.14 -0.20 -0.04 3.95 3.97 2jpiA6 SER 4 HB3 0.08 -0.05 0.03 -0.04 3.93 3.95 2jpiA6 THR 5 H 0.09 0.12 0.23 -0.55 8.28 8.17 2jpiA6 THR 5 HA 0.06 0.48 1.04 -0.75 4.39 5.21 2jpiA6 THR 5 HB 0.05 -0.01 -0.01 -0.04 4.32 4.31 2jpiA6 THR 5 HG23 0.04 0.06 -0.26 -0.04 1.22 1.02 2jpiA6 SER 6 H 0.06 0.58 0.37 -0.55 8.46 8.93 2jpiA6 SER 6 HA 0.07 0.38 1.08 -0.75 4.49 5.27 2jpiA6 SER 6 HB2 0.10 -0.04 -0.03 -0.04 3.95 3.93 2jpiA6 SER 6 HB3 0.04 -0.04 0.12 -0.04 3.93 4.00 2jpiA6 HIS 7 H -0.03 0.29 0.25 -0.55 8.41 8.38 2jpiA6 HIS 7 HA 0.03 0.27 1.13 -0.75 4.63 5.31 2jpiA6 HIS 7 HB2 0.01 0.01 0.07 -0.04 3.26 3.32 2jpiA6 HIS 7 HB3 0.01 -0.02 0.00 -0.04 3.20 3.14 2jpiA6 HIS 7 HD2 0.00 -0.00 -0.21 -0.04 6.97 6.72 2jpiA6 HIS 7 HE1 -0.03 -0.00 0.06 -0.04 7.75 7.74 2jpiA6 VAL 8 H 0.10 0.52 0.35 -0.55 8.24 8.67 2jpiA6 VAL 8 HA -0.04 0.16 0.86 -0.75 4.13 4.36 2jpiA6 VAL 8 HB 0.03 -0.04 -0.12 -0.04 2.12 1.95 2jpiA6 VAL 8 HG13 -0.00 0.04 -0.03 -0.04 0.97 0.94 2jpiA6 VAL 8 HG23 -0.03 0.01 -0.37 -0.04 0.95 0.52 2jpiA6 ARG 9 H 0.04 0.20 0.14 -0.55 8.46 8.29 2jpiA6 ARG 9 HA 0.11 0.15 1.06 -0.75 4.34 4.91 2jpiA6 ARG 9 HB2 0.06 -0.03 0.22 -0.04 1.90 2.10 2jpiA6 ARG 9 HB3 0.06 0.05 0.08 -0.04 1.80 1.95 2jpiA6 ARG 9 HG2 0.07 -0.02 0.03 -0.04 1.67 1.71 2jpiA6 ARG 9 HG3 0.10 0.08 0.07 -0.04 1.67 1.88 2jpiA6 ARG 9 HD2 0.11 0.00 -0.08 -0.04 3.22 3.22 2jpiA6 ARG 9 HD3 0.14 -0.07 -0.47 -0.04 3.22 2.78 2jpiA6 THR 10 H 0.09 0.20 0.07 -0.55 8.28 8.09 2jpiA6 THR 10 HA 0.06 0.19 0.83 -0.75 4.39 4.72 2jpiA6 THR 10 HB 0.07 -0.05 -0.25 -0.04 4.32 4.05 2jpiA6 THR 10 HG23 0.10 0.00 -0.41 -0.04 1.22 0.88 2jpiA6 GLU 11 H 0.06 0.20 0.11 -0.55 8.60 8.42 2jpiA6 GLU 11 HA 0.01 0.30 0.97 -0.75 4.29 4.81 2jpiA6 GLU 11 HB2 0.03 -0.01 0.12 -0.04 2.09 2.18 2jpiA6 GLU 11 HB3 0.01 0.01 -0.01 -0.04 1.99 1.97 2jpiA6 GLU 11 HG2 0.00 -0.02 0.10 -0.04 2.34 2.38 2jpiA6 GLU 11 HG3 0.01 0.11 0.22 -0.04 2.34 2.63 2jpiA6 SER 12 H -0.03 0.68 0.28 -0.55 8.46 8.85 2jpiA6 SER 12 HA -0.06 -0.03 0.33 -0.75 4.49 3.97 2jpiA6 SER 12 HB2 -0.05 0.01 0.01 -0.04 3.95 3.87 2jpiA6 SER 12 HB3 -0.06 0.26 -0.12 -0.04 3.93 3.96 2jpiA6 ALA 13 H -0.01 0.23 -0.59 -0.55 8.40 7.49 2jpiA6 ALA 13 HA 0.12 0.10 0.18 -0.75 4.34 3.99 2jpiA6 ALA 13 HB3 0.04 0.09 -0.11 -0.04 1.41 1.40 2jpiA6 ALA 14 H -0.03 0.10 -0.68 -0.55 8.40 7.24 2jpiA6 ALA 14 HA 0.02 0.11 0.20 -0.75 4.34 3.92 2jpiA6 ALA 14 HB3 -0.02 0.04 -0.08 -0.04 1.41 1.31 2jpiA6 ARG 15 H -0.10 0.43 -0.64 -0.55 8.46 7.60 2jpiA6 ARG 15 HA -0.05 0.09 0.54 -0.75 4.34 4.17 2jpiA6 ARG 15 HB2 -0.15 -0.01 0.05 -0.04 1.90 1.74 2jpiA6 ARG 15 HB3 -0.39 0.09 0.03 -0.04 1.80 1.48 2jpiA6 ARG 15 HG2 -0.09 -0.01 -0.01 -0.04 1.67 1.51 2jpiA6 ARG 15 HG3 -0.18 0.04 -0.06 -0.04 1.67 1.43 2jpiA6 ARG 15 HD2 -0.06 -0.00 -0.16 -0.04 3.22 2.97 2jpiA6 ARG 15 HD3 -0.03 -0.06 0.13 -0.04 3.22 3.22 2jpiA6 TYR 16 H -0.13 0.32 -0.03 -0.55 8.29 7.91 2jpiA6 TYR 16 HA 0.04 0.08 0.39 -0.75 4.56 4.32 2jpiA6 TYR 16 HB2 0.03 0.07 0.06 -0.04 3.06 3.18 2jpiA6 TYR 16 HB3 0.04 0.01 -0.03 -0.04 2.98 2.95 2jpiA6 TYR 16 HD2 0.03 -0.02 -0.05 -0.04 7.15 7.06 2jpiA6 TYR 16 HE2 0.02 0.03 -0.05 -0.04 6.85 6.81 2jpiA6 VAL 17 H 0.11 0.37 -0.34 -0.55 8.24 7.83 2jpiA6 VAL 17 HA 0.10 0.06 0.37 -0.75 4.13 3.90 2jpiA6 VAL 17 HB 0.06 0.07 -0.00 -0.04 2.12 2.21 2jpiA6 VAL 17 HG13 0.07 -0.00 -0.17 -0.04 0.97 0.82 2jpiA6 VAL 17 HG23 0.07 -0.00 -0.17 -0.04 0.95 0.81 2jpiA6 ASN 18 H 0.06 0.34 -0.30 -0.55 8.53 8.08 2jpiA6 ASN 18 HA 0.07 0.03 0.46 -0.75 4.76 4.56 2jpiA6 ASN 18 HB2 0.03 0.08 0.11 -0.04 2.88 3.05 2jpiA6 ASN 18 HB3 0.04 -0.05 0.05 -0.04 2.79 2.79 2jpiA6 ASN 18 HD21 0.02 -0.04 -0.03 -0.04 7.03 6.93 2jpiA6 ASN 18 HD22 0.02 -0.07 -0.05 -0.04 7.74 7.60 2jpiA6 ARG 19 H 0.09 0.52 -0.32 -0.55 8.46 8.20 2jpiA6 ARG 19 HA 0.10 0.06 0.50 -0.75 4.34 4.25 2jpiA6 ARG 19 HB2 0.09 0.21 0.07 -0.04 1.90 2.23 2jpiA6 ARG 19 HB3 0.18 0.02 -0.04 -0.04 1.80 1.92 2jpiA6 ARG 19 HG2 0.15 -0.01 -0.02 -0.04 1.67 1.75 2jpiA6 ARG 19 HG3 0.11 -0.02 0.06 -0.04 1.67 1.78 2jpiA6 ARG 19 HD2 0.04 -0.02 -0.05 -0.04 3.22 3.16 2jpiA6 ARG 19 HD3 0.04 -0.01 -0.08 -0.04 3.22 3.13 2jpiA6 LEU 20 H 0.14 0.38 -0.40 -0.55 8.37 7.94 2jpiA6 LEU 20 HA 0.27 0.04 0.49 -0.75 4.35 4.40 2jpiA6 LEU 20 HB2 0.11 0.13 0.17 -0.04 1.64 2.01 2jpiA6 LEU 20 HB3 0.09 -0.07 -0.01 -0.04 1.64 1.62 2jpiA6 LEU 20 HG 0.12 0.51 0.10 -0.04 1.64 2.33 2jpiA6 LEU 20 HD13 0.09 -0.03 -0.06 -0.04 0.93 0.88 2jpiA6 LEU 20 HD23 0.03 -0.04 -0.06 -0.04 0.89 0.78 2jpiA6 CYS 21 H 0.14 0.36 -0.11 -0.55 8.50 8.33 2jpiA6 CYS 21 HA 0.17 0.00 0.31 -0.75 4.58 4.32 2jpiA6 CYS 21 HB2 0.11 0.08 -0.13 -0.04 2.97 3.00 2jpiA6 CYS 21 HB3 0.11 0.09 -0.04 -0.04 2.97 3.08 2jpiA6 LYS 22 H 0.15 0.19 -0.49 -0.55 8.42 7.71 2jpiA6 LYS 22 HA 0.11 0.13 0.50 -0.75 4.32 4.30 2jpiA6 LYS 22 HB2 0.11 0.08 0.02 -0.04 1.87 2.04 2jpiA6 LYS 22 HB3 0.07 -0.02 0.06 -0.04 1.79 1.86 2jpiA6 LYS 22 HG2 0.06 -0.03 0.01 -0.04 1.46 1.46 2jpiA6 LYS 22 HG3 0.08 -0.07 -0.04 -0.04 1.46 1.39 2jpiA6 LYS 22 HD2 0.06 -0.05 0.01 -0.04 1.69 1.66 2jpiA6 LYS 22 HD3 0.08 0.17 0.10 -0.04 1.68 1.99 2jpiA6 LYS 22 HE2 0.05 -0.04 -0.05 -0.04 2.99 2.90 2jpiA6 LYS 22 HE3 0.06 0.01 -0.01 -0.04 2.99 3.01 2jpiA6 HIS 23 H 0.27 0.11 -0.53 -0.55 8.41 7.71 2jpiA6 HIS 23 HA 0.01 0.08 0.62 -0.75 4.63 4.58 2jpiA6 HIS 23 HB2 0.10 0.22 0.14 -0.04 3.26 3.69 2jpiA6 HIS 23 HB3 0.30 -0.10 0.24 -0.04 3.20 3.60 2jpiA6 HIS 23 HD2 -0.01 -0.01 -0.03 -0.04 6.97 6.87 2jpiA6 HIS 23 HE1 -0.58 -0.03 -0.07 -0.04 7.75 7.03 2jpiA6 TRP 24 H 0.60 0.68 0.18 -0.55 7.97 8.88 2jpiA6 TRP 24 HA 0.16 0.12 0.60 -0.75 4.62 4.75 2jpiA6 TRP 24 HB2 0.11 0.05 -0.00 -0.04 3.23 3.35 2jpiA6 TRP 24 HB3 0.15 -0.07 0.06 -0.04 3.23 3.32 2jpiA6 TRP 24 HD1 -0.03 0.03 0.06 -0.04 7.22 7.25 2jpiA6 TRP 24 HE1 -0.64 0.00 -0.04 -0.04 10.20 9.49 2jpiA6 TRP 24 HE3 0.13 -0.03 -0.00 -0.04 7.59 7.64 2jpiA6 TRP 24 HZ2 -0.06 0.01 -0.03 -0.04 7.44 7.32 2jpiA6 TRP 24 HZ3 0.08 -0.02 -0.02 -0.04 7.13 7.13 2jpiA6 TRP 24 HH2 0.07 -0.01 -0.02 -0.04 7.19 7.19 2jpiA6 GLY 25 H 0.29 0.25 -0.43 -0.55 8.43 8.00 2jpiA6 GLY 25 HA2 0.26 -0.05 0.44 -0.51 4.01 4.14 2jpiA6 GLY 25 HA3 0.19 0.29 0.46 -0.51 4.01 4.44 2jpiA6 HIS 26 H 0.32 0.63 0.25 -0.55 8.41 9.06 2jpiA6 HIS 26 HA 0.02 0.22 0.89 -0.75 4.63 5.01 2jpiA6 HIS 26 HB2 0.04 0.07 -0.03 -0.04 3.26 3.31 2jpiA6 HIS 26 HB3 0.01 -0.05 -0.06 -0.04 3.20 3.06 2jpiA6 HIS 26 HD2 -0.03 0.15 -0.23 -0.04 6.97 6.80 2jpiA6 HIS 26 HE1 -0.05 -0.06 0.01 -0.04 7.75 7.60 2jpiA6 LYS 27 H 0.21 0.07 0.22 -0.55 8.42 8.36 2jpiA6 LYS 27 HA -0.11 0.17 0.63 -0.75 4.32 4.26 2jpiA6 LYS 27 HB2 -0.07 0.09 -0.09 -0.04 1.87 1.76 2jpiA6 LYS 27 HB3 -0.09 -0.02 0.01 -0.04 1.79 1.65 2jpiA6 LYS 27 HG2 -0.38 -0.00 0.22 -0.04 1.46 1.26 2jpiA6 LYS 27 HG3 -0.21 -0.01 0.07 -0.04 1.46 1.27 2jpiA6 LYS 27 HD2 -0.33 -0.02 0.03 -0.04 1.69 1.32 2jpiA6 LYS 27 HD3 -0.93 0.01 -0.03 -0.04 1.68 0.69 2jpiA6 LYS 27 HE2 -1.96 -0.01 0.13 -0.04 2.99 1.11 2jpiA6 LYS 27 HE3 -0.57 -0.00 0.10 -0.04 2.99 2.48 2jpiA6 PHE 28 H 0.16 0.14 0.11 -0.55 8.34 8.20 2jpiA6 PHE 28 HA -0.05 0.20 0.81 -0.75 4.62 4.83 2jpiA6 PHE 28 HB2 0.15 0.01 -0.08 -0.04 3.15 3.19 2jpiA6 PHE 28 HB3 0.11 0.04 -0.10 -0.04 3.06 3.07 2jpiA6 PHE 28 HD2 -0.10 0.01 -0.04 -0.04 7.28 7.10 2jpiA6 PHE 28 HE2 -0.52 0.01 0.02 -0.04 7.38 6.85 2jpiA6 PHE 28 HZ -0.82 -0.03 0.00 -0.04 7.32 6.43 2jpiA6 GLU 29 H 0.21 0.22 0.14 -0.55 8.60 8.62 2jpiA6 GLU 29 HA 0.10 0.10 0.58 -0.75 4.29 4.32 2jpiA6 GLU 29 HB2 0.11 -0.00 0.03 -0.04 2.09 2.18 2jpiA6 GLU 29 HB3 0.08 0.03 0.10 -0.04 1.99 2.15 2jpiA6 GLU 29 HG2 0.10 -0.05 0.35 -0.04 2.34 2.70 2jpiA6 GLU 29 HG3 0.07 -0.07 0.14 -0.04 2.34 2.44 2jpiA6 VAL 30 H 0.12 0.26 0.24 -0.55 8.24 8.31 2jpiA6 VAL 30 HA 0.09 0.44 1.20 -0.75 4.13 5.10 2jpiA6 VAL 30 HB 0.13 -0.07 0.04 -0.04 2.12 2.18 2jpiA6 VAL 30 HG13 0.15 -0.02 -0.19 -0.04 0.97 0.87 2jpiA6 VAL 30 HG23 0.16 0.12 0.17 -0.04 0.95 1.36 2jpiA6 GLU 31 H 0.17 0.62 0.37 -0.55 8.60 9.21 2jpiA6 GLU 31 HA 0.11 0.16 0.80 -0.75 4.29 4.62 2jpiA6 GLU 31 HB2 0.30 0.01 0.17 -0.04 2.09 2.53 2jpiA6 GLU 31 HB3 0.14 -0.03 0.01 -0.04 1.99 2.07 2jpiA6 GLU 31 HG2 0.08 0.01 0.03 -0.04 2.34 2.41 2jpiA6 GLU 31 HG3 0.12 0.05 0.01 -0.04 2.34 2.48 2jpiA6 LEU 32 H 0.08 0.19 0.17 -0.55 8.37 8.26 2jpiA6 LEU 32 HA 0.08 0.18 1.00 -0.75 4.35 4.86 2jpiA6 LEU 32 HB2 0.08 0.04 -0.11 -0.04 1.64 1.60 2jpiA6 LEU 32 HB3 0.06 -0.02 0.19 -0.04 1.64 1.83 2jpiA6 LEU 32 HG 0.07 0.03 0.13 -0.04 1.64 1.83 2jpiA6 LEU 32 HD13 0.05 0.02 0.03 -0.04 0.93 0.99 2jpiA6 LEU 32 HD23 0.05 -0.01 -0.22 -0.04 0.89 0.66 2jpiA6 THR 33 H 0.06 0.41 0.27 -0.55 8.28 8.47 2jpiA6 THR 33 HA 0.03 0.25 0.92 -0.75 4.39 4.84 2jpiA6 THR 33 HB 0.02 0.01 0.02 -0.04 4.32 4.34 2jpiA6 THR 33 HG23 0.02 0.04 -0.04 -0.04 1.22 1.20 2jpiA6 PRO 34 HA 0.04 0.14 0.50 -0.51 4.44 4.61 2jpiA6 PRO 34 HB2 0.04 0.03 0.28 -0.04 2.28 2.59 2jpiA6 PRO 34 HB3 0.03 0.04 0.14 -0.04 2.02 2.19 2jpiA6 PRO 34 HG2 0.03 0.03 0.07 -0.04 2.03 2.12 2jpiA6 PRO 34 HG3 0.02 0.05 0.11 -0.04 2.03 2.17 2jpiA6 PRO 34 HD2 0.02 0.08 0.15 -0.04 3.68 3.90 2jpiA6 PRO 34 HD3 0.02 0.17 0.21 -0.04 3.65 4.02 2jpiA6 GLU 35 H 0.04 0.49 -0.44 -0.55 8.60 8.15 2jpiA6 GLU 35 HA 0.04 0.13 0.61 -0.75 4.29 4.32 2jpiA6 GLU 35 HB2 0.02 -0.04 -0.11 -0.04 2.09 1.91 2jpiA6 GLU 35 HB3 0.01 -0.03 -0.01 -0.04 1.99 1.92 2jpiA6 GLU 35 HG2 0.02 0.17 0.09 -0.04 2.34 2.59 2jpiA6 GLU 35 HG3 0.02 -0.11 -0.68 -0.04 2.34 1.53 2jpiA6 ARG 36 H 0.04 0.16 0.19 -0.55 8.46 8.29 2jpiA6 ARG 36 HA 0.05 0.27 0.72 -0.75 4.34 4.62 2jpiA6 ARG 36 HB2 0.06 -0.16 -0.11 -0.04 1.90 1.65 2jpiA6 ARG 36 HB3 0.04 0.07 -0.18 -0.04 1.80 1.68 2jpiA6 ARG 36 HG2 0.03 -0.11 -0.19 -0.04 1.67 1.36 2jpiA6 ARG 36 HG3 0.06 -0.01 -0.31 -0.04 1.67 1.37 2jpiA6 ARG 36 HD2 0.01 0.00 -0.18 -0.04 3.22 3.02 2jpiA6 ARG 36 HD3 0.03 0.01 -0.23 -0.04 3.22 2.99 2jpiA6 GLY 37 H 0.07 0.38 0.35 -0.55 8.43 8.67 2jpiA6 GLY 37 HA2 0.10 0.31 1.05 -0.51 4.01 4.96 2jpiA6 GLY 37 HA3 0.07 0.09 0.44 -0.51 4.01 4.11 2jpiA6 PHE 38 H 0.21 0.30 0.23 -0.55 8.34 8.52 2jpiA6 PHE 38 HA -0.00 0.13 0.87 -0.75 4.62 4.87 2jpiA6 PHE 38 HB2 0.01 -0.00 -0.02 -0.04 3.15 3.10 2jpiA6 PHE 38 HB3 0.03 -0.06 0.17 -0.04 3.06 3.16 2jpiA6 PHE 38 HD2 0.02 -0.01 -0.07 -0.04 7.28 7.17 2jpiA6 PHE 38 HE2 0.01 0.01 -0.06 -0.04 7.38 7.30 2jpiA6 PHE 38 HZ 0.02 0.03 -0.04 -0.04 7.32 7.28 2jpiA6 ILE 39 H -0.37 0.23 0.12 -0.55 8.25 7.68 2jpiA6 ILE 39 HA -0.18 0.49 1.00 -0.75 4.18 4.73 2jpiA6 ILE 39 HB -0.27 -0.05 0.16 -0.04 1.89 1.69 2jpiA6 ILE 39 HG12 -0.01 0.05 -0.58 -0.04 1.49 0.90 2jpiA6 ILE 39 HG13 -0.11 0.21 -0.17 -0.04 1.21 1.10 2jpiA6 ILE 39 HG23 0.05 0.02 -0.19 -0.04 0.93 0.76 2jpiA6 ILE 39 HD13 -0.06 -0.01 -0.17 -0.04 0.88 0.59 2jpiA6 ASP 40 H -0.31 0.38 0.19 -0.55 8.40 8.11 2jpiA6 ASP 40 HA -0.22 0.15 1.19 -0.75 4.63 4.99 2jpiA6 ASP 40 HB2 -0.02 -0.02 0.12 -0.04 2.71 2.74 2jpiA6 ASP 40 HB3 -0.31 -0.01 0.10 -0.04 2.70 2.44 2jpiA6 PHE 41 H 0.06 0.43 0.16 -0.55 8.34 8.42 2jpiA6 PHE 41 HA 0.21 0.16 0.65 -0.75 4.62 4.88 2jpiA6 PHE 41 HB2 -0.18 0.01 -0.05 -0.04 3.15 2.88 2jpiA6 PHE 41 HB3 -0.03 -0.02 0.06 -0.04 3.06 3.03 2jpiA6 PHE 41 HD2 -0.39 -0.05 -0.26 -0.04 7.28 6.54 2jpiA6 PHE 41 HE2 -0.63 0.00 -0.10 -0.04 7.38 6.61 2jpiA6 PHE 41 HZ -0.51 0.02 -0.07 -0.04 7.32 6.73 2jpiA6 GLY 42 H 0.10 0.12 -0.32 -0.55 8.43 7.78 2jpiA6 GLY 42 HA2 0.07 0.04 0.33 -0.51 4.01 3.94 2jpiA6 GLY 42 HA3 0.09 0.20 0.93 -0.51 4.01 4.71 2jpiA6 ASP 43 H 0.07 0.27 -0.04 -0.55 8.40 8.15 2jpiA6 ASP 43 HA 0.01 0.17 0.72 -0.75 4.63 4.78 2jpiA6 ASP 43 HB2 0.03 0.01 0.14 -0.04 2.71 2.85 2jpiA6 ASP 43 HB3 0.02 -0.02 0.25 -0.04 2.70 2.91 2jpiA6 SER 44 H 0.01 0.41 -0.64 -0.55 8.46 7.70 2jpiA6 SER 44 HA -0.05 0.20 0.58 -0.75 4.49 4.46 2jpiA6 SER 44 HB2 -0.13 0.03 -0.01 -0.04 3.95 3.80 2jpiA6 SER 44 HB3 -0.05 0.00 0.36 -0.04 3.93 4.21 2jpiA6 ASN 45 H -0.11 0.40 0.31 -0.55 8.53 8.59 2jpiA6 ASN 45 HA -0.22 0.15 0.91 -0.75 4.76 4.85 2jpiA6 ASN 45 HB2 -0.01 -0.10 0.02 -0.04 2.88 2.75 2jpiA6 ASN 45 HB3 -0.19 -0.03 0.08 -0.04 2.79 2.60 2jpiA6 ASN 45 HD21 0.09 -0.05 -0.03 -0.04 7.03 7.00 2jpiA6 ASN 45 HD22 0.10 0.05 -0.06 -0.04 7.74 7.79 2jpiA6 CYS 46 H -0.27 0.30 0.17 -0.55 8.50 8.16 2jpiA6 CYS 46 HA -0.15 0.08 0.85 -0.75 4.58 4.61 2jpiA6 CYS 46 HB2 -0.28 0.04 0.05 -0.04 2.97 2.74 2jpiA6 CYS 46 HB3 -0.31 0.01 0.08 -0.04 2.97 2.70 2jpiA6 GLU 47 H -0.03 0.57 0.36 -0.55 8.60 8.95 2jpiA6 GLU 47 HA 0.06 0.42 1.07 -0.75 4.29 5.08 2jpiA6 GLU 47 HB2 0.15 -0.07 0.03 -0.04 2.09 2.16 2jpiA6 GLU 47 HB3 0.06 -0.04 0.02 -0.04 1.99 1.99 2jpiA6 GLU 47 HG2 0.08 -0.03 -0.15 -0.04 2.34 2.20 2jpiA6 GLU 47 HG3 0.20 0.04 -0.15 -0.04 2.34 2.40 2jpiA6 LEU 48 H 0.05 0.18 0.23 -0.55 8.37 8.28 2jpiA6 LEU 48 HA 0.02 0.24 1.05 -0.75 4.35 4.90 2jpiA6 LEU 48 HB2 -0.01 0.07 -0.13 -0.04 1.64 1.53 2jpiA6 LEU 48 HB3 0.03 -0.09 0.18 -0.04 1.64 1.72 2jpiA6 LEU 48 HG 0.06 -0.08 -0.25 -0.04 1.64 1.33 2jpiA6 LEU 48 HD13 0.03 0.04 0.00 -0.04 0.93 0.96 2jpiA6 LEU 48 HD23 0.04 -0.01 -0.12 -0.04 0.89 0.77 2jpiA6 LEU 49 H 0.04 0.84 0.37 -0.55 8.37 9.08 2jpiA6 LEU 49 HA 0.05 0.35 0.99 -0.75 4.35 4.99 2jpiA6 LEU 49 HB2 0.05 -0.04 0.09 -0.04 1.64 1.69 2jpiA6 LEU 49 HB3 0.08 -0.19 0.20 -0.04 1.64 1.69 2jpiA6 LEU 49 HG 0.03 0.21 0.12 -0.04 1.64 1.97 2jpiA6 LEU 49 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.83 2jpiA6 LEU 49 HD23 0.09 -0.02 -0.10 -0.04 0.89 0.82 2jpiA6 ALA 50 H 0.05 0.57 0.22 -0.55 8.40 8.69 2jpiA6 ALA 50 HA 0.04 0.19 0.99 -0.75 4.34 4.81 2jpiA6 ALA 50 HB3 0.05 -0.04 -0.57 -0.04 1.41 0.81 2jpiA6 HIS 51 H -0.09 0.93 0.38 -0.55 8.41 9.09 2jpiA6 HIS 51 HA -0.15 0.28 0.98 -0.75 4.63 4.99 2jpiA6 HIS 51 HB2 -0.79 0.04 0.02 -0.04 3.26 2.50 2jpiA6 HIS 51 HB3 -1.03 -0.20 0.12 -0.04 3.20 2.04 2jpiA6 HIS 51 HD2 -0.05 0.12 0.11 -0.04 6.97 7.10 2jpiA6 HIS 51 HE1 0.07 0.00 0.03 -0.04 7.75 7.81 2jpiA6 PRO 52 HA -0.11 -0.04 0.43 -0.51 4.44 4.21 2jpiA6 PRO 52 HB2 -0.16 0.07 0.05 -0.04 2.28 2.20 2jpiA6 PRO 52 HB3 -0.12 0.06 0.17 -0.04 2.02 2.09 2jpiA6 PRO 52 HG2 -0.38 0.09 0.12 -0.04 2.03 1.82 2jpiA6 PRO 52 HG3 -0.23 0.06 0.14 -0.04 2.03 1.96 2jpiA6 PRO 52 HD2 -1.34 0.13 0.25 -0.04 3.68 2.68 2jpiA6 PRO 52 HD3 -0.52 0.21 0.27 -0.04 3.65 3.57 2jpiA6 ASP 53 H -0.13 -0.08 -0.52 -0.55 8.40 7.12 2jpiA6 ASP 53 HA 0.02 0.22 0.97 -0.75 4.63 5.08 2jpiA6 ASP 53 HB2 0.02 -0.05 -0.21 -0.04 2.71 2.42 2jpiA6 ASP 53 HB3 0.12 -0.01 -0.01 -0.04 2.70 2.75 2jpiA6 HIS 54 H -0.18 0.01 0.12 -0.55 8.41 7.81 2jpiA6 HIS 54 HA 0.07 0.12 1.00 -0.75 4.63 5.06 2jpiA6 HIS 54 HB2 0.07 0.06 0.11 -0.04 3.26 3.47 2jpiA6 HIS 54 HB3 0.07 0.08 -0.08 -0.04 3.20 3.23 2jpiA6 HIS 54 HD2 0.13 0.01 -0.10 -0.04 6.97 6.96 2jpiA6 HIS 54 HE1 -0.15 0.04 -0.08 -0.04 7.75 7.51 2jpiA6 VAL 55 H 0.18 0.55 0.37 -0.55 8.24 8.78 2jpiA6 VAL 55 HA 0.10 0.21 0.99 -0.75 4.13 4.68 2jpiA6 VAL 55 HB 0.08 -0.11 -0.17 -0.04 2.12 1.89 2jpiA6 VAL 55 HG13 0.06 -0.01 -0.11 -0.04 0.97 0.87 2jpiA6 VAL 55 HG23 0.07 -0.02 0.06 -0.04 0.95 1.02 2jpiA6 LEU 56 H 0.09 0.67 0.38 -0.55 8.37 8.97 2jpiA6 LEU 56 HA 0.09 0.32 1.13 -0.75 4.35 5.13 2jpiA6 LEU 56 HB2 0.09 -0.05 0.06 -0.04 1.64 1.71 2jpiA6 LEU 56 HB3 0.06 -0.04 -0.04 -0.04 1.64 1.57 2jpiA6 LEU 56 HG 0.08 0.00 -0.08 -0.04 1.64 1.61 2jpiA6 LEU 56 HD13 0.02 -0.00 -0.07 -0.04 0.93 0.84 2jpiA6 LEU 56 HD23 0.07 0.02 -0.09 -0.04 0.89 0.84 2jpiA6 MET 57 H 0.05 0.48 0.30 -0.55 8.47 8.76 2jpiA6 MET 57 HA 0.01 0.23 1.16 -0.75 4.52 5.16 2jpiA6 MET 57 HB2 0.01 -0.11 0.23 -0.04 2.15 2.23 2jpiA6 MET 57 HB3 -0.04 0.06 0.08 -0.04 2.03 2.09 2jpiA6 MET 57 HG2 0.00 0.05 -0.30 -0.04 2.63 2.34 2jpiA6 MET 57 HG3 0.03 0.11 -0.22 -0.04 2.56 2.44 2jpiA6 MET 57 HE3 0.00 -0.01 -0.26 -0.04 2.10 1.80 2jpiA6 ILE 58 H 0.01 0.45 0.19 -0.55 8.25 8.34 2jpiA6 ILE 58 HA 0.02 0.39 1.15 -0.75 4.18 4.99 2jpiA6 ILE 58 HB 0.03 -0.08 0.01 -0.04 1.89 1.81 2jpiA6 ILE 58 HG12 0.03 -0.02 -0.50 -0.04 1.49 0.96 2jpiA6 ILE 58 HG13 0.03 -0.05 -0.18 -0.04 1.21 0.97 2jpiA6 ILE 58 HG23 0.03 0.04 -0.09 -0.04 0.93 0.87 2jpiA6 ILE 58 HD13 0.03 0.02 -0.10 -0.04 0.88 0.79 2jpiA6 LEU 59 H 0.01 0.33 0.30 -0.55 8.37 8.47 2jpiA6 LEU 59 HA -0.04 0.11 1.01 -0.75 4.35 4.67 2jpiA6 LEU 59 HB2 -0.09 0.14 0.16 -0.04 1.64 1.82 2jpiA6 LEU 59 HB3 -0.06 -0.03 -0.07 -0.04 1.64 1.44 2jpiA6 LEU 59 HG -0.03 0.28 0.13 -0.04 1.64 1.98 2jpiA6 LEU 59 HD13 0.03 0.01 0.18 -0.04 0.93 1.10 2jpiA6 LEU 59 HD23 0.01 -0.01 -0.26 -0.04 0.89 0.59 2jpiA6 ASN 60 H -0.04 0.29 0.03 -0.55 8.53 8.26 2jpiA6 ASN 60 HA -0.01 0.38 1.02 -0.75 4.76 5.40 2jpiA6 ASN 60 HB2 0.02 -0.09 0.11 -0.04 2.88 2.88 2jpiA6 ASN 60 HB3 0.01 0.07 -0.02 -0.04 2.79 2.81 2jpiA6 ASN 60 HD21 0.08 0.01 -0.09 -0.04 7.03 7.00 2jpiA6 ASN 60 HD22 0.07 -0.00 -0.13 -0.04 7.74 7.64 2jpiA6 SER 61 H -0.05 0.50 0.12 -0.55 8.46 8.48 2jpiA6 SER 61 HA -0.08 0.20 0.81 -0.75 4.49 4.67 2jpiA6 SER 61 HB2 -0.02 -0.02 0.05 -0.04 3.95 3.92 2jpiA6 SER 61 HB3 -0.05 0.05 0.12 -0.04 3.93 4.01 2jpiA6 PRO 62 HA -0.48 0.34 0.45 -0.51 4.44 4.24 2jpiA6 PRO 62 HB2 -0.11 -0.00 0.06 -0.04 2.28 2.19 2jpiA6 PRO 62 HB3 -0.14 0.07 0.13 -0.04 2.02 2.04 2jpiA6 PRO 62 HG2 -0.05 -0.03 0.10 -0.04 2.03 2.01 2jpiA6 PRO 62 HG3 -0.05 0.02 0.09 -0.04 2.03 2.05 2jpiA6 PRO 62 HD2 -0.07 0.21 0.25 -0.04 3.68 4.03 2jpiA6 PRO 62 HD3 -0.09 0.10 -0.03 -0.04 3.65 3.60 2jpiA6 ASP 63 H -0.08 0.09 -0.38 -0.55 8.40 7.48 2jpiA6 ASP 63 HA 0.36 0.27 0.88 -0.75 4.63 5.38 2jpiA6 ASP 63 HB2 0.07 0.19 -0.04 -0.04 2.71 2.88 2jpiA6 ASP 63 HB3 0.04 -0.01 0.03 -0.04 2.70 2.72 2jpiA6 GLU 64 H 0.29 0.25 0.14 -0.55 8.60 8.74 2jpiA6 GLU 64 HA 0.15 0.10 0.42 -0.75 4.29 4.21 2jpiA6 GLU 64 HB2 -0.00 0.00 0.15 -0.04 2.09 2.20 2jpiA6 GLU 64 HB3 -0.03 0.05 -0.01 -0.04 1.99 1.96 2jpiA6 GLU 64 HG2 -0.10 0.08 0.04 -0.04 2.34 2.32 2jpiA6 GLU 64 HG3 -0.04 0.02 0.05 -0.04 2.34 2.34 2jpiA6 ASP 65 H 0.04 0.11 -0.13 -0.55 8.40 7.88 2jpiA6 ASP 65 HA -0.04 0.10 0.32 -0.75 4.63 4.26 2jpiA6 ASP 65 HB2 0.00 0.02 0.10 -0.04 2.71 2.79 2jpiA6 ASP 65 HB3 0.02 -0.05 0.05 -0.04 2.70 2.68 2jpiA6 SER 66 H 0.04 0.03 -0.32 -0.55 8.46 7.66 2jpiA6 SER 66 HA 0.08 0.09 0.39 -0.75 4.49 4.30 2jpiA6 SER 66 HB2 0.03 0.01 0.11 -0.04 3.95 4.06 2jpiA6 SER 66 HB3 0.01 -0.01 0.18 -0.04 3.93 4.06 2jpiA6 LEU 67 H 0.05 0.82 0.04 -0.55 8.37 8.74 2jpiA6 LEU 67 HA -0.00 -0.04 0.31 -0.75 4.35 3.85 2jpiA6 LEU 67 HB2 0.17 0.06 -0.01 -0.04 1.64 1.81 2jpiA6 LEU 67 HB3 0.11 -0.09 0.29 -0.04 1.64 1.91 2jpiA6 LEU 67 HG 0.08 -0.06 -0.10 -0.04 1.64 1.52 2jpiA6 LEU 67 HD13 0.22 0.02 -0.08 -0.04 0.93 1.05 2jpiA6 LEU 67 HD23 -0.02 0.01 -0.27 -0.04 0.89 0.57 2jpiA6 ALA 68 H -0.03 1.05 -0.01 -0.55 8.40 8.87 2jpiA6 ALA 68 HA -0.14 -0.01 0.41 -0.75 4.34 3.85 2jpiA6 ALA 68 HB3 -0.18 0.02 0.03 -0.04 1.41 1.24 2jpiA6 HIS 69 H 0.02 0.45 -0.30 -0.55 8.41 8.03 2jpiA6 HIS 69 HA -0.13 -0.04 0.38 -0.75 4.63 4.09 2jpiA6 HIS 69 HB2 -0.08 0.19 0.23 -0.04 3.26 3.55 2jpiA6 HIS 69 HB3 -0.13 0.07 0.17 -0.04 3.20 3.27 2jpiA6 HIS 69 HD2 -0.12 -0.04 0.14 -0.04 6.97 6.90 2jpiA6 HIS 69 HE1 0.02 -0.01 -0.02 -0.04 7.75 7.69 2jpiA6 MET 70 H -0.08 0.57 -0.25 -0.55 8.47 8.15 2jpiA6 MET 70 HA -0.32 0.06 0.57 -0.75 4.52 4.07 2jpiA6 MET 70 HB2 -0.15 -0.07 0.13 -0.04 2.15 2.03 2jpiA6 MET 70 HB3 -0.27 0.02 0.12 -0.04 2.03 1.86 2jpiA6 MET 70 HG2 -0.10 0.20 0.06 -0.04 2.63 2.75 2jpiA6 MET 70 HG3 -0.14 -0.03 0.01 -0.04 2.56 2.35 2jpiA6 MET 70 HE3 -0.48 -0.03 -0.20 -0.04 2.10 1.34 2jpiA6 GLN 71 H -0.10 0.60 0.14 -0.55 8.47 8.55 2jpiA6 GLN 71 HA -0.10 0.01 0.29 -0.75 4.36 3.80 2jpiA6 GLN 71 HB2 -0.04 -0.02 -0.05 -0.04 2.15 2.00 2jpiA6 GLN 71 HB3 -0.03 -0.05 0.02 -0.04 2.02 1.92 2jpiA6 GLN 71 HG2 -0.05 -0.02 -0.12 -0.04 2.40 2.17 2jpiA6 GLN 71 HG3 -0.11 0.06 0.26 -0.04 2.39 2.55 2jpiA6 GLN 71 HE21 -0.23 0.09 -0.26 -0.04 6.97 6.54 2jpiA6 GLN 71 HE22 -0.57 -0.01 -0.10 -0.04 7.69 6.97 2jpiA6 ASN 72 H -0.14 0.59 -0.46 -0.55 8.53 7.98 2jpiA6 ASN 72 HA -0.14 0.05 0.58 -0.75 4.76 4.50 2jpiA6 ASN 72 HB2 -0.17 0.14 0.06 -0.04 2.88 2.88 2jpiA6 ASN 72 HB3 -0.10 0.02 -0.01 -0.04 2.79 2.66 2jpiA6 ASN 72 HD21 -0.14 0.00 -0.07 -0.04 7.03 6.78 2jpiA6 ASN 72 HD22 -0.12 -0.02 -0.05 -0.04 7.74 7.51 2jpiA6 VAL 73 H -0.17 0.44 -0.12 -0.55 8.24 7.84 2jpiA6 VAL 73 HA -0.19 -0.01 0.34 -0.75 4.13 3.52 2jpiA6 VAL 73 HB -0.37 0.14 0.27 -0.04 2.12 2.12 2jpiA6 VAL 73 HG13 -0.59 -0.03 -0.13 -0.04 0.97 0.18 2jpiA6 VAL 73 HG23 -0.21 -0.04 0.12 -0.04 0.95 0.77 2jpiA6 VAL 74 H -0.34 0.38 -0.50 -0.55 8.24 7.22 2jpiA6 VAL 74 HA -0.86 0.04 0.46 -0.75 4.13 3.01 2jpiA6 VAL 74 HB -0.18 0.11 0.02 -0.04 2.12 2.02 2jpiA6 VAL 74 HG13 -0.09 -0.02 -0.17 -0.04 0.97 0.65 2jpiA6 VAL 74 HG23 -0.24 0.02 -0.08 -0.04 0.95 0.61 2jpiA6 ALA 75 H -0.18 0.35 -0.13 -0.55 8.40 7.89 2jpiA6 ALA 75 HA -0.06 -0.04 0.26 -0.75 4.34 3.74 2jpiA6 ALA 75 HB3 -0.06 0.05 0.08 -0.04 1.41 1.45 2jpiA6 ASP 76 H -0.19 0.35 -0.84 -0.55 8.40 7.18 2jpiA6 ASP 76 HA -0.01 0.06 0.46 -0.75 4.63 4.38 2jpiA6 ASP 76 HB2 -0.03 -0.01 0.00 -0.04 2.71 2.63 2jpiA6 ASP 76 HB3 0.02 0.22 0.09 -0.04 2.70 2.98 2jpiA6 HIS 77 H -0.22 0.37 0.02 -0.55 8.41 8.03 2jpiA6 HIS 77 HA -0.08 0.02 0.42 -0.75 4.63 4.23 2jpiA6 HIS 77 HB2 -0.10 0.04 0.11 -0.04 3.26 3.27 2jpiA6 HIS 77 HB3 -0.10 -0.06 0.02 -0.04 3.20 3.03 2jpiA6 HIS 77 HD2 -0.20 -0.05 -0.05 -0.04 6.97 6.62 2jpiA6 HIS 77 HE1 -0.10 -0.07 0.01 -0.04 7.75 7.54 2jpiA6 LEU 78 H -0.03 0.52 -0.25 -0.55 8.37 8.07 2jpiA6 LEU 78 HA -0.08 0.00 0.32 -0.75 4.35 3.84 2jpiA6 LEU 78 HB2 -0.03 0.14 -0.07 -0.04 1.64 1.64 2jpiA6 LEU 78 HB3 -0.01 -0.04 -0.12 -0.04 1.64 1.44 2jpiA6 LEU 78 HG -0.02 0.05 -0.18 -0.04 1.64 1.45 2jpiA6 LEU 78 HD13 0.01 -0.01 -0.19 -0.04 0.93 0.70 2jpiA6 LEU 78 HD23 0.03 -0.02 -0.15 -0.04 0.89 0.71 2jpiA6 GLN 79 H -0.02 0.26 -0.52 -0.55 8.47 7.64 2jpiA6 GLN 79 HA -0.01 0.13 0.56 -0.75 4.36 4.28 2jpiA6 GLN 79 HB2 -0.00 0.05 0.16 -0.04 2.15 2.31 2jpiA6 GLN 79 HB3 -0.01 0.11 0.21 -0.04 2.02 2.29 2jpiA6 GLN 79 HG2 0.00 0.11 0.12 -0.04 2.40 2.59 2jpiA6 GLN 79 HG3 0.00 0.04 -0.19 -0.04 2.39 2.20 2jpiA6 GLN 79 HE21 0.02 0.00 0.01 -0.04 6.97 6.96 2jpiA6 GLN 79 HE22 0.02 -0.10 -0.01 -0.04 7.69 7.56 2jpiA6 ARG 80 H -0.03 0.43 -0.05 -0.55 8.46 8.26 2jpiA6 ARG 80 HA -0.02 0.05 0.38 -0.75 4.34 3.99 2jpiA6 ARG 80 HB2 -0.10 0.06 0.09 -0.04 1.90 1.91 2jpiA6 ARG 80 HB3 -0.04 -0.07 0.03 -0.04 1.80 1.68 2jpiA6 ARG 80 HG2 0.01 -0.00 0.06 -0.04 1.67 1.70 2jpiA6 ARG 80 HG3 0.02 0.07 0.03 -0.04 1.67 1.76 2jpiA6 ARG 80 HD2 0.00 -0.03 0.00 -0.04 3.22 3.16 2jpiA6 ARG 80 HD3 0.04 -0.04 -0.03 -0.04 3.22 3.15 2jpiA6 MET 81 H -0.17 0.27 -0.40 -0.55 8.47 7.63 2jpiA6 MET 81 HA -0.04 0.06 0.55 -0.75 4.52 4.34 2jpiA6 MET 81 HB2 -0.01 -0.08 0.07 -0.04 2.15 2.09 2jpiA6 MET 81 HB3 -0.90 -0.05 0.03 -0.04 2.03 1.07 2jpiA6 MET 81 HG2 -0.74 -0.14 -0.05 -0.04 2.63 1.67 2jpiA6 MET 81 HG3 -0.27 0.15 0.06 -0.04 2.56 2.45 2jpiA6 MET 81 HE3 0.23 -0.05 -0.10 -0.04 2.10 2.14 2jpiA6 ALA 82 H -0.04 0.30 -0.58 -0.55 8.40 7.53 2jpiA6 ALA 82 HA 0.02 -0.02 0.89 -0.75 4.34 4.48 2jpiA6 ALA 82 HB3 0.02 0.01 0.02 -0.04 1.41 1.42 2jpiA6 ASN 83 H 0.02 0.04 0.09 -0.55 8.53 8.13 2jpiA6 ASN 83 HA 0.01 -0.03 0.35 -0.75 4.76 4.34 2jpiA6 ASN 83 HB2 0.01 0.11 -0.35 -0.04 2.88 2.60 2jpiA6 ASN 83 HB3 0.01 -0.29 0.20 -0.04 2.79 2.66 2jpiA6 ASN 83 HD21 0.02 -0.02 0.04 -0.04 7.03 7.02 2jpiA6 ASN 83 HD22 0.01 0.01 0.04 -0.04 7.74 7.76 2jpiA6 SER 84 H 0.01 -0.06 0.21 -0.55 8.46 8.07 2jpiA6 SER 84 HA 0.00 0.32 0.85 -0.75 4.49 4.91 2jpiA6 SER 84 HB2 0.01 -0.02 0.03 -0.04 3.95 3.92 2jpiA6 SER 84 HB3 0.01 -0.07 0.04 -0.04 3.93 3.87 2jpiA6 GLU 85 H 0.01 -0.14 0.11 -0.55 8.60 8.02 2jpiA6 GLU 85 HA 0.01 0.07 0.34 -0.75 4.29 3.95 2jpiA6 GLU 85 HB2 0.01 -0.04 0.06 -0.04 2.09 2.08 2jpiA6 GLU 85 HB3 0.01 -0.01 0.10 -0.04 1.99 2.05 2jpiA6 GLU 85 HG2 0.01 -0.02 -0.03 -0.04 2.34 2.26 2jpiA6 GLU 85 HG3 0.01 -0.02 -0.34 -0.04 2.34 1.95 2jpiA6 SER 86 H 0.01 0.08 0.03 -0.55 8.46 8.02 2jpiA6 SER 86 HA 0.00 0.24 0.65 -0.75 4.49 4.62 2jpiA6 SER 86 HB2 0.01 -0.04 0.17 -0.04 3.95 4.06 2jpiA6 SER 86 HB3 0.00 0.04 0.09 -0.04 3.93 4.02 2jpiA6 LEU 87 H 0.00 0.49 -0.27 -0.55 8.37 8.04 2jpiA6 LEU 87 HA 0.00 -0.03 0.19 -0.75 4.35 3.75 2jpiA6 LEU 87 HB2 -0.01 0.19 -0.05 -0.04 1.64 1.73 2jpiA6 LEU 87 HB3 -0.00 -0.07 -0.12 -0.04 1.64 1.41 2jpiA6 LEU 87 HG -0.01 -0.11 -0.35 -0.04 1.64 1.12 2jpiA6 LEU 87 HD13 -0.00 -0.01 -0.27 -0.04 0.93 0.61 2jpiA6 LEU 87 HD23 -0.00 0.06 -0.16 -0.04 0.89 0.74 2jpiA6 GLU 88 H 0.00 0.07 -0.05 -0.55 8.60 8.08 2jpiA6 GLU 88 HA 0.01 0.12 0.49 -0.75 4.29 4.15 2jpiA6 GLU 88 HB2 -0.00 -0.03 0.06 -0.04 2.09 2.08 2jpiA6 GLU 88 HB3 -0.01 -0.02 0.18 -0.04 1.99 2.11 2jpiA6 GLU 88 HG2 -0.03 -0.02 -0.09 -0.04 2.34 2.16 2jpiA6 GLU 88 HG3 -0.01 0.04 -0.03 -0.04 2.34 2.29 2jpiA6 ILE 89 H 0.02 0.38 0.34 -0.55 8.25 8.44 2jpiA6 ILE 89 HA -0.09 0.16 0.87 -0.75 4.18 4.37 2jpiA6 ILE 89 HB -0.02 -0.04 -0.16 -0.04 1.89 1.63 2jpiA6 ILE 89 HG12 0.15 -0.09 -0.20 -0.04 1.49 1.30 2jpiA6 ILE 89 HG13 0.05 -0.04 -0.11 -0.04 1.21 1.07 2jpiA6 ILE 89 HG23 -0.01 0.03 -0.50 -0.04 0.93 0.41 2jpiA6 ILE 89 HD13 0.07 0.01 0.11 -0.04 0.88 1.02 2jpiA6 ALA 90 H -0.21 0.24 0.15 -0.55 8.40 8.03 2jpiA6 ALA 90 HA -0.20 0.11 0.74 -0.75 4.34 4.23 2jpiA6 ALA 90 HB3 -0.15 0.00 0.13 -0.04 1.41 1.35 2jpiA6 TRP 91 H -0.40 0.22 0.23 -0.55 7.97 7.47 2jpiA6 TRP 91 HA -0.02 0.10 0.73 -0.75 4.62 4.68 2jpiA6 TRP 91 HB2 -0.03 0.03 -0.06 -0.04 3.23 3.13 2jpiA6 TRP 91 HB3 -0.04 0.04 -0.04 -0.04 3.23 3.16 2jpiA6 TRP 91 HD1 -0.04 0.15 0.10 -0.04 7.22 7.39 2jpiA6 TRP 91 HE1 -0.03 -0.00 0.04 -0.04 10.20 10.18 2jpiA6 TRP 91 HE3 -0.02 0.16 -0.81 -0.04 7.59 6.88 2jpiA6 TRP 91 HZ2 -0.02 -0.01 0.00 -0.04 7.44 7.37 2jpiA6 TRP 91 HZ3 -0.02 -0.04 -0.15 -0.04 7.13 6.87 2jpiA6 TRP 91 HH2 -0.02 -0.02 -0.02 -0.04 7.19 7.09 2jpiA6 GLN 92 H 0.21 0.13 0.13 -0.55 8.47 8.38 2jpiA6 GLN 92 HA -0.03 0.21 0.72 -0.75 4.36 4.50 2jpiA6 GLN 92 HB2 0.10 -0.29 0.26 -0.04 2.15 2.18 2jpiA6 GLN 92 HB3 0.06 -0.02 0.13 -0.04 2.02 2.15 2jpiA6 GLN 92 HG2 -0.00 0.01 0.05 -0.04 2.40 2.41 2jpiA6 GLN 92 HG3 0.04 0.12 0.04 -0.04 2.39 2.54 2jpiA6 GLN 92 HE21 0.05 0.01 0.05 -0.04 6.97 7.03 2jpiA6 GLN 92 HE22 0.03 -0.04 0.03 -0.04 7.69 7.66 2jpiA6 PRO 93 HA 0.38 0.07 0.36 -0.51 4.44 4.74 2jpiA6 PRO 93 HB2 0.06 0.08 0.08 -0.04 2.28 2.46 2jpiA6 PRO 93 HB3 0.09 0.05 0.15 -0.04 2.02 2.26 2jpiA6 PRO 93 HG2 0.02 0.06 0.11 -0.04 2.03 2.17 2jpiA6 PRO 93 HG3 0.05 0.05 0.13 -0.04 2.03 2.22 2jpiA6 PRO 93 HD2 0.02 0.07 0.22 -0.04 3.68 3.95 2jpiA6 PRO 93 HD3 -0.07 0.21 0.26 -0.04 3.65 4.01 2jpiA6 ALA 94 H 0.10 0.09 -0.38 -0.55 8.40 7.66 2jpiA6 ALA 94 HA 0.09 0.18 -0.09 -0.75 4.34 3.77 2jpiA6 ALA 94 HB3 0.10 -0.01 -0.13 -0.04 1.41 1.32 2jpiA6 GLU 95 H 0.01 0.23 -0.61 -0.55 8.60 7.68 2jpiA6 GLU 95 HA 0.04 0.19 0.87 -0.75 4.29 4.63 2jpiA6 GLU 95 HB2 -0.27 -0.03 -0.15 -0.04 2.09 1.61 2jpiA6 GLU 95 HB3 -0.25 0.05 -0.09 -0.04 1.99 1.66 2jpiA6 GLU 95 HG2 0.02 -0.18 0.14 -0.04 2.34 2.27 2jpiA6 GLU 95 HG3 0.18 0.06 0.01 -0.04 2.34 2.55 2jpiA6 SER 96 H 0.00 0.14 0.04 -0.55 8.46 8.09 2jpiA6 SER 96 HA -0.01 0.25 0.75 -0.75 4.49 4.72 2jpiA6 SER 96 HB2 0.01 0.01 0.02 -0.04 3.95 3.95 2jpiA6 SER 96 HB3 0.00 0.03 0.06 -0.04 3.93 3.97