============================================================================= 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 3.822 14.819 -8.442 -99.200 -91.000 HIS 7 0.900 -10.741 4.395 4.876 -99.200 -91.000 TYR 16 0.840 -4.855 -9.896 4.040 -99.200 -91.000 HIS 23 0.900 4.644 -12.403 -1.579 -99.200 -91.000 TRP 24 1.040 5.460 -7.925 -3.078 -99.200 -91.000 TRP6 24 1.020 5.526 -7.690 -5.425 -99.200 -91.000 HIS 26 0.900 12.807 -13.031 -1.800 -99.200 -91.000 PHE 28 1.000 12.992 -3.023 -5.135 -99.200 -91.000 PHE 38 1.000 9.560 3.803 3.755 -99.200 -91.000 PHE 41 1.000 10.235 -0.975 -5.699 -99.200 -91.000 HIS 51 0.900 -5.761 -0.491 13.931 -99.200 -91.000 HIS 54 0.900 -8.518 1.198 10.499 -99.200 -91.000 HIS 69 0.900 5.020 0.786 -11.191 -99.200 -91.000 HIS 77 0.900 0.474 -5.470 -3.358 -99.200 -91.000 TRP 91 1.040 -8.054 5.997 -8.560 -99.200 -91.000 TRP6 91 1.020 -7.651 8.051 -9.648 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpiA12 MET 1 HA -0.40 -0.08 -0.23 -0.75 4.52 3.06 2jpiA12 MET 1 HB2 -0.10 -0.01 -0.11 -0.04 2.15 1.88 2jpiA12 MET 1 HB3 -0.13 -0.04 -0.03 -0.04 2.03 1.79 2jpiA12 MET 1 HG2 -0.06 -0.01 0.03 -0.04 2.63 2.54 2jpiA12 MET 1 HG3 -0.06 0.01 0.16 -0.04 2.56 2.63 2jpiA12 MET 1 HE3 -0.01 -0.00 -0.02 -0.04 2.10 2.02 2jpiA12 PHE 2 H -0.72 0.37 0.16 -0.55 8.34 7.60 2jpiA12 PHE 2 HA 0.01 0.11 0.79 -0.75 4.62 4.78 2jpiA12 PHE 2 HB2 0.01 -0.06 0.05 -0.04 3.15 3.10 2jpiA12 PHE 2 HB3 0.01 0.16 0.23 -0.04 3.06 3.42 2jpiA12 PHE 2 HD2 0.00 -0.01 -0.15 -0.04 7.28 7.08 2jpiA12 PHE 2 HE2 0.00 -0.24 -0.07 -0.04 7.38 7.02 2jpiA12 PHE 2 HZ 0.00 -0.02 0.06 -0.04 7.32 7.33 2jpiA12 ARG 3 H 0.17 0.36 0.14 -0.55 8.46 8.57 2jpiA12 ARG 3 HA 0.07 0.24 0.90 -0.75 4.34 4.80 2jpiA12 ARG 3 HB2 0.05 -0.03 -0.21 -0.04 1.90 1.67 2jpiA12 ARG 3 HB3 0.05 -0.07 -0.06 -0.04 1.80 1.68 2jpiA12 ARG 3 HG2 0.03 -0.11 -0.06 -0.04 1.67 1.49 2jpiA12 ARG 3 HG3 0.03 0.41 0.28 -0.04 1.67 2.36 2jpiA12 ARG 3 HD2 0.01 -0.03 0.07 -0.04 3.22 3.23 2jpiA12 ARG 3 HD3 0.02 0.01 -0.23 -0.04 3.22 2.98 2jpiA12 SER 4 H 0.06 0.22 0.26 -0.55 8.46 8.45 2jpiA12 SER 4 HA 0.08 0.08 0.88 -0.75 4.49 4.77 2jpiA12 SER 4 HB2 0.13 0.14 -0.23 -0.04 3.95 3.95 2jpiA12 SER 4 HB3 0.08 -0.03 0.03 -0.04 3.93 3.97 2jpiA12 THR 5 H 0.09 0.11 0.22 -0.55 8.28 8.15 2jpiA12 THR 5 HA 0.05 0.48 1.04 -0.75 4.39 5.20 2jpiA12 THR 5 HB 0.04 0.00 -0.02 -0.04 4.32 4.30 2jpiA12 THR 5 HG23 0.04 0.06 -0.28 -0.04 1.22 1.00 2jpiA12 SER 6 H 0.05 0.58 0.38 -0.55 8.46 8.93 2jpiA12 SER 6 HA 0.09 0.42 1.08 -0.75 4.49 5.33 2jpiA12 SER 6 HB2 0.12 -0.04 -0.04 -0.04 3.95 3.95 2jpiA12 SER 6 HB3 0.06 -0.04 0.11 -0.04 3.93 4.01 2jpiA12 HIS 7 H 0.13 0.28 0.27 -0.55 8.41 8.55 2jpiA12 HIS 7 HA 0.04 0.25 1.12 -0.75 4.63 5.28 2jpiA12 HIS 7 HB2 0.01 -0.02 -0.00 -0.04 3.26 3.21 2jpiA12 HIS 7 HB3 0.00 -0.01 0.16 -0.04 3.20 3.31 2jpiA12 HIS 7 HD2 -0.02 -0.02 -0.03 -0.04 6.97 6.85 2jpiA12 HIS 7 HE1 0.02 -0.01 -0.10 -0.04 7.75 7.62 2jpiA12 VAL 8 H -0.03 0.53 0.37 -0.55 8.24 8.56 2jpiA12 VAL 8 HA 0.17 0.18 0.88 -0.75 4.13 4.61 2jpiA12 VAL 8 HB 0.07 -0.05 -0.12 -0.04 2.12 1.98 2jpiA12 VAL 8 HG13 0.07 0.09 0.00 -0.04 0.97 1.09 2jpiA12 VAL 8 HG23 0.07 -0.00 -0.35 -0.04 0.95 0.63 2jpiA12 ARG 9 H 0.11 0.22 0.15 -0.55 8.46 8.39 2jpiA12 ARG 9 HA 0.14 0.15 1.06 -0.75 4.34 4.93 2jpiA12 ARG 9 HB2 0.08 -0.03 0.22 -0.04 1.90 2.12 2jpiA12 ARG 9 HB3 0.08 0.04 0.09 -0.04 1.80 1.96 2jpiA12 ARG 9 HG2 0.07 -0.02 0.04 -0.04 1.67 1.72 2jpiA12 ARG 9 HG3 0.14 0.09 0.09 -0.04 1.67 1.95 2jpiA12 ARG 9 HD2 0.32 0.00 -0.29 -0.04 3.22 3.22 2jpiA12 ARG 9 HD3 0.10 -0.01 -0.05 -0.04 3.22 3.22 2jpiA12 THR 10 H 0.08 0.20 0.08 -0.55 8.28 8.09 2jpiA12 THR 10 HA 0.06 0.20 0.84 -0.75 4.39 4.73 2jpiA12 THR 10 HB 0.07 -0.06 -0.26 -0.04 4.32 4.03 2jpiA12 THR 10 HG23 0.03 0.00 -0.43 -0.04 1.22 0.78 2jpiA12 GLU 11 H 0.02 0.20 0.10 -0.55 8.60 8.38 2jpiA12 GLU 11 HA -0.04 0.30 0.98 -0.75 4.29 4.78 2jpiA12 GLU 11 HB2 0.01 -0.01 0.11 -0.04 2.09 2.15 2jpiA12 GLU 11 HB3 -0.03 0.01 -0.01 -0.04 1.99 1.93 2jpiA12 GLU 11 HG2 -0.02 -0.02 0.10 -0.04 2.34 2.35 2jpiA12 GLU 11 HG3 -0.01 0.10 0.20 -0.04 2.34 2.58 2jpiA12 SER 12 H -0.11 0.71 0.29 -0.55 8.46 8.80 2jpiA12 SER 12 HA -0.16 -0.03 0.33 -0.75 4.49 3.87 2jpiA12 SER 12 HB2 -0.11 0.01 0.02 -0.04 3.95 3.82 2jpiA12 SER 12 HB3 -0.20 0.24 -0.17 -0.04 3.93 3.76 2jpiA12 ALA 13 H -0.16 0.21 -0.64 -0.55 8.40 7.26 2jpiA12 ALA 13 HA -0.25 0.10 0.16 -0.75 4.34 3.60 2jpiA12 ALA 13 HB3 -0.06 0.04 -0.15 -0.04 1.41 1.20 2jpiA12 ALA 14 H -0.12 0.12 -0.68 -0.55 8.40 7.16 2jpiA12 ALA 14 HA -0.02 0.16 0.25 -0.75 4.34 3.98 2jpiA12 ALA 14 HB3 -0.05 0.02 -0.01 -0.04 1.41 1.32 2jpiA12 ARG 15 H -0.16 0.33 -0.79 -0.55 8.46 7.28 2jpiA12 ARG 15 HA 0.01 0.08 0.60 -0.75 4.34 4.27 2jpiA12 ARG 15 HB2 -0.08 -0.03 0.03 -0.04 1.90 1.77 2jpiA12 ARG 15 HB3 -0.13 0.13 0.05 -0.04 1.80 1.81 2jpiA12 ARG 15 HG2 0.02 -0.02 0.02 -0.04 1.67 1.64 2jpiA12 ARG 15 HG3 0.01 0.02 -0.02 -0.04 1.67 1.65 2jpiA12 ARG 15 HD2 0.16 0.04 -0.50 -0.04 3.22 2.87 2jpiA12 ARG 15 HD3 0.08 -0.05 -0.04 -0.04 3.22 3.17 2jpiA12 TYR 16 H -0.15 0.42 0.06 -0.55 8.29 8.06 2jpiA12 TYR 16 HA 0.04 0.05 0.37 -0.75 4.56 4.27 2jpiA12 TYR 16 HB2 0.03 0.07 0.03 -0.04 3.06 3.15 2jpiA12 TYR 16 HB3 0.04 -0.01 -0.00 -0.04 2.98 2.97 2jpiA12 TYR 16 HD2 0.03 -0.06 -0.10 -0.04 7.15 6.98 2jpiA12 TYR 16 HE2 0.02 -0.00 -0.05 -0.04 6.85 6.78 2jpiA12 VAL 17 H 0.09 0.27 -0.64 -0.55 8.24 7.41 2jpiA12 VAL 17 HA 0.10 0.10 0.53 -0.75 4.13 4.10 2jpiA12 VAL 17 HB 0.05 0.09 -0.03 -0.04 2.12 2.19 2jpiA12 VAL 17 HG13 0.06 -0.02 -0.18 -0.04 0.97 0.79 2jpiA12 VAL 17 HG23 0.06 -0.02 -0.21 -0.04 0.95 0.74 2jpiA12 ASN 18 H 0.07 0.34 -0.11 -0.55 8.53 8.28 2jpiA12 ASN 18 HA 0.07 0.04 0.48 -0.75 4.76 4.59 2jpiA12 ASN 18 HB2 0.05 0.05 0.11 -0.04 2.88 3.04 2jpiA12 ASN 18 HB3 0.05 -0.04 0.06 -0.04 2.79 2.83 2jpiA12 ASN 18 HD21 0.01 -0.10 -0.06 -0.04 7.03 6.83 2jpiA12 ASN 18 HD22 0.02 -0.11 -0.04 -0.04 7.74 7.56 2jpiA12 ARG 19 H 0.11 0.60 -0.24 -0.55 8.46 8.38 2jpiA12 ARG 19 HA 0.10 0.08 0.47 -0.75 4.34 4.24 2jpiA12 ARG 19 HB2 0.14 0.16 0.04 -0.04 1.90 2.20 2jpiA12 ARG 19 HB3 0.15 0.04 -0.08 -0.04 1.80 1.86 2jpiA12 ARG 19 HG2 0.12 0.00 -0.03 -0.04 1.67 1.72 2jpiA12 ARG 19 HG3 0.09 -0.02 0.05 -0.04 1.67 1.75 2jpiA12 ARG 19 HD2 0.08 -0.01 -0.05 -0.04 3.22 3.20 2jpiA12 ARG 19 HD3 0.12 -0.00 -0.06 -0.04 3.22 3.23 2jpiA12 LEU 20 H 0.13 0.28 -0.55 -0.55 8.37 7.69 2jpiA12 LEU 20 HA 0.26 0.06 0.47 -0.75 4.35 4.38 2jpiA12 LEU 20 HB2 0.11 0.14 0.14 -0.04 1.64 1.98 2jpiA12 LEU 20 HB3 0.10 -0.06 -0.01 -0.04 1.64 1.63 2jpiA12 LEU 20 HG 0.11 0.55 0.31 -0.04 1.64 2.57 2jpiA12 LEU 20 HD13 0.10 -0.03 -0.02 -0.04 0.93 0.94 2jpiA12 LEU 20 HD23 0.03 -0.05 -0.03 -0.04 0.89 0.79 2jpiA12 CYS 21 H 0.13 0.34 -0.15 -0.55 8.50 8.27 2jpiA12 CYS 21 HA 0.16 0.01 0.30 -0.75 4.58 4.30 2jpiA12 CYS 21 HB2 0.10 0.08 -0.05 -0.04 2.97 3.05 2jpiA12 CYS 21 HB3 0.11 0.11 -0.11 -0.04 2.97 3.04 2jpiA12 LYS 22 H 0.13 0.15 -0.63 -0.55 8.42 7.51 2jpiA12 LYS 22 HA 0.10 0.14 0.56 -0.75 4.32 4.37 2jpiA12 LYS 22 HB2 0.07 0.09 0.02 -0.04 1.87 2.01 2jpiA12 LYS 22 HB3 0.04 -0.02 0.06 -0.04 1.79 1.83 2jpiA12 LYS 22 HG2 0.05 -0.03 0.00 -0.04 1.46 1.44 2jpiA12 LYS 22 HG3 0.08 -0.08 -0.08 -0.04 1.46 1.34 2jpiA12 LYS 22 HD2 0.06 -0.04 -0.00 -0.04 1.69 1.66 2jpiA12 LYS 22 HD3 0.08 0.10 0.10 -0.04 1.68 1.92 2jpiA12 LYS 22 HE2 0.05 -0.05 -0.06 -0.04 2.99 2.89 2jpiA12 LYS 22 HE3 0.04 0.01 -0.01 -0.04 2.99 2.99 2jpiA12 HIS 23 H 0.21 0.13 -0.38 -0.55 8.41 7.83 2jpiA12 HIS 23 HA -0.12 0.09 0.62 -0.75 4.63 4.47 2jpiA12 HIS 23 HB2 0.03 0.24 0.14 -0.04 3.26 3.64 2jpiA12 HIS 23 HB3 0.19 -0.10 0.19 -0.04 3.20 3.44 2jpiA12 HIS 23 HD2 -0.06 -0.01 -0.05 -0.04 6.97 6.81 2jpiA12 HIS 23 HE1 -0.46 -0.03 -0.05 -0.04 7.75 7.17 2jpiA12 TRP 24 H 0.48 0.63 0.17 -0.55 7.97 8.70 2jpiA12 TRP 24 HA 0.08 0.14 0.64 -0.75 4.62 4.72 2jpiA12 TRP 24 HB2 0.05 0.04 -0.01 -0.04 3.23 3.28 2jpiA12 TRP 24 HB3 0.10 -0.07 0.06 -0.04 3.23 3.28 2jpiA12 TRP 24 HD1 -0.15 0.02 0.05 -0.04 7.22 7.10 2jpiA12 TRP 24 HE1 -0.66 0.00 -0.04 -0.04 10.20 9.46 2jpiA12 TRP 24 HE3 0.08 -0.03 -0.00 -0.04 7.59 7.60 2jpiA12 TRP 24 HZ2 -0.17 0.00 -0.04 -0.04 7.44 7.19 2jpiA12 TRP 24 HZ3 0.06 -0.02 -0.02 -0.04 7.13 7.11 2jpiA12 TRP 24 HH2 0.02 -0.01 -0.03 -0.04 7.19 7.13 2jpiA12 GLY 25 H 0.24 0.22 -0.45 -0.55 8.43 7.90 2jpiA12 GLY 25 HA2 0.26 -0.02 0.45 -0.51 4.01 4.18 2jpiA12 GLY 25 HA3 0.19 0.32 0.46 -0.51 4.01 4.47 2jpiA12 HIS 26 H 0.31 0.66 0.18 -0.55 8.41 9.01 2jpiA12 HIS 26 HA 0.03 0.22 0.88 -0.75 4.63 5.01 2jpiA12 HIS 26 HB2 0.06 0.06 -0.02 -0.04 3.26 3.32 2jpiA12 HIS 26 HB3 0.02 -0.05 -0.06 -0.04 3.20 3.07 2jpiA12 HIS 26 HD2 -0.04 -0.06 -0.01 -0.04 6.97 6.82 2jpiA12 HIS 26 HE1 -0.05 -0.00 -0.01 -0.04 7.75 7.65 2jpiA12 LYS 27 H 0.22 0.08 0.22 -0.55 8.42 8.38 2jpiA12 LYS 27 HA -0.10 0.17 0.62 -0.75 4.32 4.26 2jpiA12 LYS 27 HB2 -0.07 0.09 -0.10 -0.04 1.87 1.74 2jpiA12 LYS 27 HB3 -0.11 -0.02 0.01 -0.04 1.79 1.63 2jpiA12 LYS 27 HG2 -0.36 -0.00 0.21 -0.04 1.46 1.27 2jpiA12 LYS 27 HG3 -0.20 -0.01 0.07 -0.04 1.46 1.27 2jpiA12 LYS 27 HD2 -1.32 0.01 -0.01 -0.04 1.69 0.33 2jpiA12 LYS 27 HD3 -0.71 -0.02 0.08 -0.04 1.68 0.99 2jpiA12 LYS 27 HE2 -0.13 0.01 0.01 -0.04 2.99 2.84 2jpiA12 LYS 27 HE3 -0.08 -0.00 -0.01 -0.04 2.99 2.86 2jpiA12 PHE 28 H 0.17 0.14 0.12 -0.55 8.34 8.21 2jpiA12 PHE 28 HA -0.03 0.19 0.82 -0.75 4.62 4.85 2jpiA12 PHE 28 HB2 0.13 0.01 -0.07 -0.04 3.15 3.18 2jpiA12 PHE 28 HB3 0.13 0.04 -0.10 -0.04 3.06 3.09 2jpiA12 PHE 28 HD2 -0.10 0.01 -0.04 -0.04 7.28 7.11 2jpiA12 PHE 28 HE2 -0.50 -0.01 0.00 -0.04 7.38 6.83 2jpiA12 PHE 28 HZ -0.69 -0.03 -0.01 -0.04 7.32 6.56 2jpiA12 GLU 29 H 0.22 0.23 0.14 -0.55 8.60 8.65 2jpiA12 GLU 29 HA 0.11 0.10 0.57 -0.75 4.29 4.32 2jpiA12 GLU 29 HB2 0.12 -0.00 0.04 -0.04 2.09 2.21 2jpiA12 GLU 29 HB3 0.09 0.03 0.10 -0.04 1.99 2.16 2jpiA12 GLU 29 HG2 0.11 -0.02 0.36 -0.04 2.34 2.75 2jpiA12 GLU 29 HG3 0.09 -0.07 0.15 -0.04 2.34 2.46 2jpiA12 VAL 30 H 0.13 0.26 0.26 -0.55 8.24 8.34 2jpiA12 VAL 30 HA 0.09 0.46 1.17 -0.75 4.13 5.10 2jpiA12 VAL 30 HB 0.13 -0.08 0.02 -0.04 2.12 2.14 2jpiA12 VAL 30 HG13 0.14 -0.02 -0.23 -0.04 0.97 0.83 2jpiA12 VAL 30 HG23 0.17 0.12 0.19 -0.04 0.95 1.38 2jpiA12 GLU 31 H 0.19 0.63 0.36 -0.55 8.60 9.23 2jpiA12 GLU 31 HA 0.12 0.15 0.82 -0.75 4.29 4.62 2jpiA12 GLU 31 HB2 0.31 0.01 0.18 -0.04 2.09 2.56 2jpiA12 GLU 31 HB3 0.13 -0.02 -0.01 -0.04 1.99 2.05 2jpiA12 GLU 31 HG2 0.07 0.00 0.00 -0.04 2.34 2.37 2jpiA12 GLU 31 HG3 0.11 0.06 0.02 -0.04 2.34 2.49 2jpiA12 LEU 32 H 0.08 0.20 0.19 -0.55 8.37 8.29 2jpiA12 LEU 32 HA 0.07 0.20 1.09 -0.75 4.35 4.96 2jpiA12 LEU 32 HB2 0.08 0.02 -0.02 -0.04 1.64 1.67 2jpiA12 LEU 32 HB3 0.06 -0.01 0.21 -0.04 1.64 1.85 2jpiA12 LEU 32 HG 0.07 0.02 0.13 -0.04 1.64 1.81 2jpiA12 LEU 32 HD13 0.05 0.04 0.03 -0.04 0.93 1.01 2jpiA12 LEU 32 HD23 0.05 -0.01 -0.24 -0.04 0.89 0.65 2jpiA12 THR 33 H 0.05 0.41 0.27 -0.55 8.28 8.47 2jpiA12 THR 33 HA 0.03 0.25 0.92 -0.75 4.39 4.84 2jpiA12 THR 33 HB 0.02 0.00 0.01 -0.04 4.32 4.31 2jpiA12 THR 33 HG23 0.02 0.01 -0.05 -0.04 1.22 1.16 2jpiA12 PRO 34 HA 0.03 0.14 0.50 -0.51 4.44 4.60 2jpiA12 PRO 34 HB2 0.04 0.03 0.28 -0.04 2.28 2.58 2jpiA12 PRO 34 HB3 0.02 0.04 0.14 -0.04 2.02 2.18 2jpiA12 PRO 34 HG2 0.02 0.03 0.07 -0.04 2.03 2.11 2jpiA12 PRO 34 HG3 0.02 0.05 0.11 -0.04 2.03 2.17 2jpiA12 PRO 34 HD2 0.02 0.09 0.14 -0.04 3.68 3.89 2jpiA12 PRO 34 HD3 0.02 0.17 0.21 -0.04 3.65 4.01 2jpiA12 GLU 35 H 0.03 0.49 -0.39 -0.55 8.60 8.19 2jpiA12 GLU 35 HA 0.03 0.11 0.59 -0.75 4.29 4.26 2jpiA12 GLU 35 HB2 0.01 -0.04 -0.13 -0.04 2.09 1.89 2jpiA12 GLU 35 HB3 -0.00 -0.03 -0.02 -0.04 1.99 1.89 2jpiA12 GLU 35 HG2 0.01 0.15 0.14 -0.04 2.34 2.59 2jpiA12 GLU 35 HG3 0.02 -0.09 -0.62 -0.04 2.34 1.60 2jpiA12 ARG 36 H 0.03 0.16 0.18 -0.55 8.46 8.29 2jpiA12 ARG 36 HA 0.04 0.23 0.70 -0.75 4.34 4.56 2jpiA12 ARG 36 HB2 0.05 -0.15 -0.10 -0.04 1.90 1.66 2jpiA12 ARG 36 HB3 0.02 0.07 -0.17 -0.04 1.80 1.68 2jpiA12 ARG 36 HG2 0.02 -0.12 -0.25 -0.04 1.67 1.28 2jpiA12 ARG 36 HG3 0.06 -0.01 -0.32 -0.04 1.67 1.36 2jpiA12 ARG 36 HD2 0.03 -0.02 -0.22 -0.04 3.22 2.96 2jpiA12 ARG 36 HD3 0.01 0.01 -0.23 -0.04 3.22 2.97 2jpiA12 GLY 37 H 0.06 0.41 0.36 -0.55 8.43 8.70 2jpiA12 GLY 37 HA2 0.09 0.35 1.08 -0.51 4.01 5.03 2jpiA12 GLY 37 HA3 0.07 0.07 0.44 -0.51 4.01 4.08 2jpiA12 PHE 38 H 0.20 0.43 0.30 -0.55 8.34 8.72 2jpiA12 PHE 38 HA -0.01 0.12 0.86 -0.75 4.62 4.84 2jpiA12 PHE 38 HB2 0.01 -0.01 -0.01 -0.04 3.15 3.10 2jpiA12 PHE 38 HB3 0.02 -0.06 0.21 -0.04 3.06 3.19 2jpiA12 PHE 38 HD2 0.01 -0.02 -0.07 -0.04 7.28 7.16 2jpiA12 PHE 38 HE2 0.01 0.01 -0.06 -0.04 7.38 7.29 2jpiA12 PHE 38 HZ 0.01 0.03 -0.04 -0.04 7.32 7.28 2jpiA12 ILE 39 H -0.36 0.29 0.13 -0.55 8.25 7.77 2jpiA12 ILE 39 HA -0.17 0.48 1.01 -0.75 4.18 4.75 2jpiA12 ILE 39 HB -0.29 -0.04 0.15 -0.04 1.89 1.67 2jpiA12 ILE 39 HG12 -0.01 0.02 -0.56 -0.04 1.49 0.90 2jpiA12 ILE 39 HG13 -0.11 0.19 -0.17 -0.04 1.21 1.08 2jpiA12 ILE 39 HG23 0.07 0.01 -0.20 -0.04 0.93 0.77 2jpiA12 ILE 39 HD13 -0.06 -0.02 -0.18 -0.04 0.88 0.59 2jpiA12 ASP 40 H -0.31 0.39 0.20 -0.55 8.40 8.14 2jpiA12 ASP 40 HA -0.26 0.12 1.17 -0.75 4.63 4.91 2jpiA12 ASP 40 HB2 -0.03 -0.02 0.14 -0.04 2.71 2.75 2jpiA12 ASP 40 HB3 -0.35 -0.02 0.12 -0.04 2.70 2.40 2jpiA12 PHE 41 H 0.03 0.41 0.12 -0.55 8.34 8.34 2jpiA12 PHE 41 HA 0.25 0.18 0.75 -0.75 4.62 5.04 2jpiA12 PHE 41 HB2 -0.13 -0.00 -0.07 -0.04 3.15 2.90 2jpiA12 PHE 41 HB3 0.03 -0.01 0.11 -0.04 3.06 3.15 2jpiA12 PHE 41 HD2 -0.29 -0.04 -0.38 -0.04 7.28 6.53 2jpiA12 PHE 41 HE2 -0.63 -0.00 -0.13 -0.04 7.38 6.58 2jpiA12 PHE 41 HZ -0.68 0.02 -0.08 -0.04 7.32 6.53 2jpiA12 GLY 42 H 0.11 0.13 -0.23 -0.55 8.43 7.89 2jpiA12 GLY 42 HA2 0.07 0.04 0.33 -0.51 4.01 3.94 2jpiA12 GLY 42 HA3 0.09 0.18 0.94 -0.51 4.01 4.71 2jpiA12 ASP 43 H 0.06 0.26 0.01 -0.55 8.40 8.18 2jpiA12 ASP 43 HA 0.01 0.16 0.66 -0.75 4.63 4.70 2jpiA12 ASP 43 HB2 0.02 0.00 0.16 -0.04 2.71 2.86 2jpiA12 ASP 43 HB3 0.01 -0.02 0.26 -0.04 2.70 2.92 2jpiA12 SER 44 H 0.00 0.53 -0.54 -0.55 8.46 7.91 2jpiA12 SER 44 HA -0.07 0.17 0.57 -0.75 4.49 4.41 2jpiA12 SER 44 HB2 -0.15 0.02 -0.00 -0.04 3.95 3.78 2jpiA12 SER 44 HB3 -0.06 0.01 0.37 -0.04 3.93 4.21 2jpiA12 ASN 45 H -0.14 0.37 0.31 -0.55 8.53 8.53 2jpiA12 ASN 45 HA -0.27 0.10 0.86 -0.75 4.76 4.70 2jpiA12 ASN 45 HB2 -0.03 -0.10 0.03 -0.04 2.88 2.74 2jpiA12 ASN 45 HB3 -0.23 -0.05 0.07 -0.04 2.79 2.54 2jpiA12 ASN 45 HD21 -0.04 0.67 0.03 -0.04 7.03 7.65 2jpiA12 ASN 45 HD22 0.01 0.02 -0.17 -0.04 7.74 7.55 2jpiA12 CYS 46 H -0.33 0.34 0.16 -0.55 8.50 8.12 2jpiA12 CYS 46 HA -0.17 0.08 0.88 -0.75 4.58 4.61 2jpiA12 CYS 46 HB2 -0.30 0.03 0.07 -0.04 2.97 2.73 2jpiA12 CYS 46 HB3 -0.33 -0.00 0.08 -0.04 2.97 2.67 2jpiA12 GLU 47 H -0.04 0.54 0.35 -0.55 8.60 8.90 2jpiA12 GLU 47 HA 0.04 0.41 1.05 -0.75 4.29 5.04 2jpiA12 GLU 47 HB2 0.13 -0.07 0.02 -0.04 2.09 2.13 2jpiA12 GLU 47 HB3 0.05 -0.04 0.01 -0.04 1.99 1.96 2jpiA12 GLU 47 HG2 0.07 -0.03 -0.15 -0.04 2.34 2.19 2jpiA12 GLU 47 HG3 0.19 0.05 -0.15 -0.04 2.34 2.39 2jpiA12 LEU 48 H 0.04 0.19 0.22 -0.55 8.37 8.27 2jpiA12 LEU 48 HA -0.00 0.21 1.02 -0.75 4.35 4.82 2jpiA12 LEU 48 HB2 -0.02 0.07 -0.11 -0.04 1.64 1.54 2jpiA12 LEU 48 HB3 0.03 -0.07 0.17 -0.04 1.64 1.72 2jpiA12 LEU 48 HG 0.05 -0.09 -0.27 -0.04 1.64 1.28 2jpiA12 LEU 48 HD13 0.01 0.03 0.00 -0.04 0.93 0.93 2jpiA12 LEU 48 HD23 0.06 -0.00 -0.12 -0.04 0.89 0.79 2jpiA12 LEU 49 H 0.01 0.80 0.35 -0.55 8.37 8.98 2jpiA12 LEU 49 HA 0.02 0.34 1.01 -0.75 4.35 4.97 2jpiA12 LEU 49 HB2 0.01 -0.04 0.07 -0.04 1.64 1.64 2jpiA12 LEU 49 HB3 0.01 -0.18 0.19 -0.04 1.64 1.62 2jpiA12 LEU 49 HG -0.00 0.21 0.13 -0.04 1.64 1.95 2jpiA12 LEU 49 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.81 2jpiA12 LEU 49 HD23 0.04 -0.02 -0.10 -0.04 0.89 0.76 2jpiA12 ALA 50 H 0.01 0.50 0.19 -0.55 8.40 8.55 2jpiA12 ALA 50 HA -0.03 0.20 0.98 -0.75 4.34 4.74 2jpiA12 ALA 50 HB3 0.01 -0.06 -0.51 -0.04 1.41 0.81 2jpiA12 HIS 51 H -0.17 1.02 0.41 -0.55 8.41 9.12 2jpiA12 HIS 51 HA -0.18 0.27 0.99 -0.75 4.63 4.95 2jpiA12 HIS 51 HB2 -0.78 0.04 0.06 -0.04 3.26 2.54 2jpiA12 HIS 51 HB3 -1.06 -0.19 0.13 -0.04 3.20 2.03 2jpiA12 HIS 51 HD2 -0.07 0.10 0.08 -0.04 6.97 7.03 2jpiA12 HIS 51 HE1 0.05 0.01 0.04 -0.04 7.75 7.80 2jpiA12 PRO 52 HA -0.17 -0.04 0.42 -0.51 4.44 4.14 2jpiA12 PRO 52 HB2 -0.18 0.07 0.05 -0.04 2.28 2.18 2jpiA12 PRO 52 HB3 -0.15 0.06 0.17 -0.04 2.02 2.06 2jpiA12 PRO 52 HG2 -0.40 0.10 0.12 -0.04 2.03 1.81 2jpiA12 PRO 52 HG3 -0.27 0.06 0.13 -0.04 2.03 1.92 2jpiA12 PRO 52 HD2 -1.38 0.14 0.25 -0.04 3.68 2.65 2jpiA12 PRO 52 HD3 -0.60 0.21 0.27 -0.04 3.65 3.48 2jpiA12 ASP 53 H -0.17 -0.10 -0.55 -0.55 8.40 7.03 2jpiA12 ASP 53 HA -0.01 0.22 1.01 -0.75 4.63 5.09 2jpiA12 ASP 53 HB2 0.12 -0.02 -0.01 -0.04 2.71 2.76 2jpiA12 ASP 53 HB3 0.05 0.02 0.14 -0.04 2.70 2.88 2jpiA12 HIS 54 H -0.25 -0.03 0.13 -0.55 8.41 7.72 2jpiA12 HIS 54 HA 0.02 0.13 1.05 -0.75 4.63 5.07 2jpiA12 HIS 54 HB2 -0.09 0.07 0.12 -0.04 3.26 3.32 2jpiA12 HIS 54 HB3 0.07 0.08 -0.07 -0.04 3.20 3.23 2jpiA12 HIS 54 HD2 -0.08 0.02 -0.25 -0.04 6.97 6.62 2jpiA12 HIS 54 HE1 0.21 0.03 -0.01 -0.04 7.75 7.94 2jpiA12 VAL 55 H 0.01 0.58 0.37 -0.55 8.24 8.64 2jpiA12 VAL 55 HA -0.01 0.17 0.97 -0.75 4.13 4.51 2jpiA12 VAL 55 HB 0.02 -0.10 -0.19 -0.04 2.12 1.81 2jpiA12 VAL 55 HG13 0.03 -0.01 -0.12 -0.04 0.97 0.82 2jpiA12 VAL 55 HG23 0.03 -0.02 0.04 -0.04 0.95 0.97 2jpiA12 LEU 56 H -0.01 0.75 0.39 -0.55 8.37 8.96 2jpiA12 LEU 56 HA -0.07 0.36 1.15 -0.75 4.35 5.04 2jpiA12 LEU 56 HB2 -0.02 -0.06 0.06 -0.04 1.64 1.58 2jpiA12 LEU 56 HB3 -0.01 -0.04 -0.05 -0.04 1.64 1.50 2jpiA12 LEU 56 HG -0.17 0.01 -0.06 -0.04 1.64 1.37 2jpiA12 LEU 56 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.80 2jpiA12 LEU 56 HD23 0.01 0.03 -0.10 -0.04 0.89 0.80 2jpiA12 MET 57 H 0.00 0.51 0.32 -0.55 8.47 8.75 2jpiA12 MET 57 HA -0.02 0.22 1.13 -0.75 4.52 5.10 2jpiA12 MET 57 HB2 0.01 -0.11 0.22 -0.04 2.15 2.22 2jpiA12 MET 57 HB3 -0.04 0.07 0.08 -0.04 2.03 2.09 2jpiA12 MET 57 HG2 -0.01 0.07 -0.33 -0.04 2.63 2.32 2jpiA12 MET 57 HG3 0.01 0.09 -0.24 -0.04 2.56 2.37 2jpiA12 MET 57 HE3 -0.02 -0.03 0.02 -0.04 2.10 2.03 2jpiA12 ILE 58 H -0.01 0.44 0.16 -0.55 8.25 8.30 2jpiA12 ILE 58 HA 0.01 0.38 1.14 -0.75 4.18 4.96 2jpiA12 ILE 58 HB 0.02 -0.08 -0.00 -0.04 1.89 1.78 2jpiA12 ILE 58 HG12 0.02 -0.02 -0.51 -0.04 1.49 0.93 2jpiA12 ILE 58 HG13 0.01 -0.05 -0.19 -0.04 1.21 0.95 2jpiA12 ILE 58 HG23 0.02 0.04 -0.10 -0.04 0.93 0.85 2jpiA12 ILE 58 HD13 0.02 0.02 -0.11 -0.04 0.88 0.77 2jpiA12 LEU 59 H 0.00 0.32 0.30 -0.55 8.37 8.45 2jpiA12 LEU 59 HA -0.06 0.11 1.01 -0.75 4.35 4.66 2jpiA12 LEU 59 HB2 -0.10 0.13 0.17 -0.04 1.64 1.80 2jpiA12 LEU 59 HB3 -0.07 -0.03 -0.05 -0.04 1.64 1.44 2jpiA12 LEU 59 HG -0.03 0.30 0.14 -0.04 1.64 2.00 2jpiA12 LEU 59 HD13 0.03 0.01 0.19 -0.04 0.93 1.12 2jpiA12 LEU 59 HD23 0.00 -0.01 -0.24 -0.04 0.89 0.60 2jpiA12 ASN 60 H -0.06 0.32 0.04 -0.55 8.53 8.29 2jpiA12 ASN 60 HA -0.02 0.36 1.02 -0.75 4.76 5.37 2jpiA12 ASN 60 HB2 0.02 -0.09 0.10 -0.04 2.88 2.87 2jpiA12 ASN 60 HB3 0.00 0.07 -0.02 -0.04 2.79 2.80 2jpiA12 ASN 60 HD21 0.09 0.01 -0.09 -0.04 7.03 7.00 2jpiA12 ASN 60 HD22 0.07 -0.00 -0.14 -0.04 7.74 7.63 2jpiA12 SER 61 H -0.06 0.50 0.13 -0.55 8.46 8.48 2jpiA12 SER 61 HA -0.09 0.19 0.82 -0.75 4.49 4.65 2jpiA12 SER 61 HB2 -0.04 0.01 0.07 -0.04 3.95 3.96 2jpiA12 SER 61 HB3 -0.07 0.04 0.12 -0.04 3.93 3.98 2jpiA12 PRO 62 HA -0.47 0.35 0.46 -0.51 4.44 4.27 2jpiA12 PRO 62 HB2 -0.12 -0.00 0.07 -0.04 2.28 2.19 2jpiA12 PRO 62 HB3 -0.14 0.06 0.13 -0.04 2.02 2.04 2jpiA12 PRO 62 HG2 -0.06 -0.02 0.09 -0.04 2.03 2.00 2jpiA12 PRO 62 HG3 -0.06 0.02 0.08 -0.04 2.03 2.03 2jpiA12 PRO 62 HD2 -0.08 0.19 0.22 -0.04 3.68 3.97 2jpiA12 PRO 62 HD3 -0.09 0.11 -0.02 -0.04 3.65 3.60 2jpiA12 ASP 63 H -0.11 0.08 -0.40 -0.55 8.40 7.43 2jpiA12 ASP 63 HA 0.30 0.28 0.89 -0.75 4.63 5.35 2jpiA12 ASP 63 HB2 0.05 0.18 -0.03 -0.04 2.71 2.88 2jpiA12 ASP 63 HB3 0.03 -0.01 0.04 -0.04 2.70 2.71 2jpiA12 GLU 64 H 0.31 0.25 0.15 -0.55 8.60 8.76 2jpiA12 GLU 64 HA 0.18 0.13 0.45 -0.75 4.29 4.30 2jpiA12 GLU 64 HB2 -0.03 0.06 0.15 -0.04 2.09 2.23 2jpiA12 GLU 64 HB3 -0.00 0.01 0.05 -0.04 1.99 2.01 2jpiA12 GLU 64 HG2 -0.02 -0.08 0.09 -0.04 2.34 2.28 2jpiA12 GLU 64 HG3 -0.07 0.11 0.05 -0.04 2.34 2.39 2jpiA12 ASP 65 H 0.05 0.11 -0.10 -0.55 8.40 7.91 2jpiA12 ASP 65 HA -0.03 0.10 0.33 -0.75 4.63 4.28 2jpiA12 ASP 65 HB2 0.00 0.02 0.11 -0.04 2.71 2.80 2jpiA12 ASP 65 HB3 0.02 -0.05 0.06 -0.04 2.70 2.69 2jpiA12 SER 66 H 0.04 0.03 -0.31 -0.55 8.46 7.67 2jpiA12 SER 66 HA 0.08 0.08 0.37 -0.75 4.49 4.27 2jpiA12 SER 66 HB2 0.00 -0.02 0.17 -0.04 3.95 4.06 2jpiA12 SER 66 HB3 -0.03 0.04 0.06 -0.04 3.93 3.95 2jpiA12 LEU 67 H 0.04 0.76 0.00 -0.55 8.37 8.62 2jpiA12 LEU 67 HA -0.01 -0.05 0.32 -0.75 4.35 3.86 2jpiA12 LEU 67 HB2 0.16 0.07 0.04 -0.04 1.64 1.87 2jpiA12 LEU 67 HB3 0.11 -0.09 0.35 -0.04 1.64 1.97 2jpiA12 LEU 67 HG 0.08 -0.08 -0.07 -0.04 1.64 1.53 2jpiA12 LEU 67 HD13 0.24 0.03 -0.03 -0.04 0.93 1.12 2jpiA12 LEU 67 HD23 -0.01 0.00 -0.27 -0.04 0.89 0.57 2jpiA12 ALA 68 H -0.03 1.04 0.00 -0.55 8.40 8.86 2jpiA12 ALA 68 HA -0.14 -0.01 0.42 -0.75 4.34 3.86 2jpiA12 ALA 68 HB3 -0.19 0.01 0.04 -0.04 1.41 1.24 2jpiA12 HIS 69 H 0.02 0.52 -0.24 -0.55 8.41 8.16 2jpiA12 HIS 69 HA -0.13 -0.04 0.38 -0.75 4.63 4.09 2jpiA12 HIS 69 HB2 -0.08 0.15 0.18 -0.04 3.26 3.46 2jpiA12 HIS 69 HB3 -0.12 0.09 0.19 -0.04 3.20 3.32 2jpiA12 HIS 69 HD2 -0.12 -0.04 0.14 -0.04 6.97 6.90 2jpiA12 HIS 69 HE1 0.02 -0.01 -0.03 -0.04 7.75 7.69 2jpiA12 MET 70 H -0.09 0.59 -0.28 -0.55 8.47 8.14 2jpiA12 MET 70 HA -0.33 0.06 0.58 -0.75 4.52 4.07 2jpiA12 MET 70 HB2 -0.15 -0.03 0.20 -0.04 2.15 2.13 2jpiA12 MET 70 HB3 -0.26 -0.00 0.14 -0.04 2.03 1.86 2jpiA12 MET 70 HG2 -0.20 0.21 0.01 -0.04 2.63 2.62 2jpiA12 MET 70 HG3 -0.16 -0.12 -0.07 -0.04 2.56 2.17 2jpiA12 MET 70 HE3 -0.72 -0.01 -0.17 -0.04 2.10 1.17 2jpiA12 GLN 71 H -0.10 0.63 0.15 -0.55 8.47 8.60 2jpiA12 GLN 71 HA -0.09 0.00 0.28 -0.75 4.36 3.79 2jpiA12 GLN 71 HB2 -0.02 -0.03 -0.05 -0.04 2.15 2.01 2jpiA12 GLN 71 HB3 -0.02 -0.05 0.02 -0.04 2.02 1.93 2jpiA12 GLN 71 HG2 -0.04 -0.01 -0.12 -0.04 2.40 2.19 2jpiA12 GLN 71 HG3 -0.11 0.06 0.27 -0.04 2.39 2.57 2jpiA12 GLN 71 HE21 -0.56 -0.01 -0.11 -0.04 6.97 6.25 2jpiA12 GLN 71 HE22 -0.21 0.07 -0.26 -0.04 7.69 7.25 2jpiA12 ASN 72 H -0.13 0.54 -0.54 -0.55 8.53 7.85 2jpiA12 ASN 72 HA -0.12 0.05 0.57 -0.75 4.76 4.50 2jpiA12 ASN 72 HB2 -0.16 0.18 0.05 -0.04 2.88 2.91 2jpiA12 ASN 72 HB3 -0.09 0.03 -0.02 -0.04 2.79 2.68 2jpiA12 ASN 72 HD21 -0.23 -0.01 -0.05 -0.04 7.03 6.70 2jpiA12 ASN 72 HD22 -0.13 -0.00 -0.04 -0.04 7.74 7.53 2jpiA12 VAL 73 H -0.17 0.42 -0.12 -0.55 8.24 7.83 2jpiA12 VAL 73 HA -0.19 -0.01 0.35 -0.75 4.13 3.52 2jpiA12 VAL 73 HB -0.37 0.15 0.26 -0.04 2.12 2.13 2jpiA12 VAL 73 HG13 -0.51 -0.03 -0.13 -0.04 0.97 0.26 2jpiA12 VAL 73 HG23 -0.24 -0.03 0.12 -0.04 0.95 0.76 2jpiA12 VAL 74 H -0.34 0.40 -0.47 -0.55 8.24 7.28 2jpiA12 VAL 74 HA -0.91 0.04 0.44 -0.75 4.13 2.94 2jpiA12 VAL 74 HB -0.17 0.11 0.01 -0.04 2.12 2.03 2jpiA12 VAL 74 HG13 -0.08 -0.02 -0.17 -0.04 0.97 0.66 2jpiA12 VAL 74 HG23 -0.23 0.02 -0.07 -0.04 0.95 0.62 2jpiA12 ALA 75 H -0.16 0.33 -0.16 -0.55 8.40 7.86 2jpiA12 ALA 75 HA -0.03 -0.03 0.26 -0.75 4.34 3.78 2jpiA12 ALA 75 HB3 -0.02 0.05 0.09 -0.04 1.41 1.49 2jpiA12 ASP 76 H -0.17 0.37 -0.84 -0.55 8.40 7.22 2jpiA12 ASP 76 HA 0.01 0.03 0.48 -0.75 4.63 4.40 2jpiA12 ASP 76 HB2 -0.04 0.04 0.01 -0.04 2.71 2.68 2jpiA12 ASP 76 HB3 0.09 0.14 0.05 -0.04 2.70 2.94 2jpiA12 HIS 77 H -0.17 0.38 0.01 -0.55 8.41 8.09 2jpiA12 HIS 77 HA -0.03 0.01 0.41 -0.75 4.63 4.27 2jpiA12 HIS 77 HB2 -0.04 0.05 0.11 -0.04 3.26 3.34 2jpiA12 HIS 77 HB3 -0.04 -0.04 0.03 -0.04 3.20 3.11 2jpiA12 HIS 77 HD2 -0.17 -0.03 -0.04 -0.04 6.97 6.68 2jpiA12 HIS 77 HE1 -0.36 -0.07 -0.02 -0.04 7.75 7.26 2jpiA12 LEU 78 H 0.04 0.52 -0.25 -0.55 8.37 8.13 2jpiA12 LEU 78 HA 0.05 0.03 0.31 -0.75 4.35 3.99 2jpiA12 LEU 78 HB2 0.03 0.13 -0.09 -0.04 1.64 1.68 2jpiA12 LEU 78 HB3 0.06 -0.04 -0.07 -0.04 1.64 1.56 2jpiA12 LEU 78 HG 0.03 0.07 -0.17 -0.04 1.64 1.53 2jpiA12 LEU 78 HD13 0.05 -0.01 -0.19 -0.04 0.93 0.74 2jpiA12 LEU 78 HD23 0.13 -0.01 -0.17 -0.04 0.89 0.80 2jpiA12 GLN 79 H 0.03 0.26 -0.70 -0.55 8.47 7.51 2jpiA12 GLN 79 HA 0.02 0.07 0.50 -0.75 4.36 4.20 2jpiA12 GLN 79 HB2 0.03 0.17 0.22 -0.04 2.15 2.52 2jpiA12 GLN 79 HB3 0.02 -0.07 0.00 -0.04 2.02 1.94 2jpiA12 GLN 79 HG2 0.02 0.05 0.06 -0.04 2.40 2.49 2jpiA12 GLN 79 HG3 0.02 -0.03 0.14 -0.04 2.39 2.48 2jpiA12 GLN 79 HE21 0.02 0.13 -0.20 -0.04 6.97 6.89 2jpiA12 GLN 79 HE22 0.03 -0.07 -0.24 -0.04 7.69 7.36 2jpiA12 ARG 80 H 0.01 0.41 0.02 -0.55 8.46 8.35 2jpiA12 ARG 80 HA -0.01 0.01 0.30 -0.75 4.34 3.89 2jpiA12 ARG 80 HB2 -0.04 -0.01 -0.03 -0.04 1.90 1.78 2jpiA12 ARG 80 HB3 -0.00 -0.03 0.08 -0.04 1.80 1.81 2jpiA12 ARG 80 HG2 0.02 -0.00 0.05 -0.04 1.67 1.70 2jpiA12 ARG 80 HG3 -0.03 0.15 0.13 -0.04 1.67 1.88 2jpiA12 ARG 80 HD2 -0.06 -0.05 -0.03 -0.04 3.22 3.04 2jpiA12 ARG 80 HD3 -0.09 -0.01 0.02 -0.04 3.22 3.10 2jpiA12 MET 81 H -0.09 0.26 -0.60 -0.55 8.47 7.50 2jpiA12 MET 81 HA -0.16 0.06 0.52 -0.75 4.52 4.19 2jpiA12 MET 81 HB2 -0.68 -0.06 0.06 -0.04 2.15 1.43 2jpiA12 MET 81 HB3 -0.70 -0.02 0.02 -0.04 2.03 1.29 2jpiA12 MET 81 HG2 -0.18 -0.11 -0.07 -0.04 2.63 2.22 2jpiA12 MET 81 HG3 -0.08 0.04 -0.00 -0.04 2.56 2.47 2jpiA12 MET 81 HE3 0.30 -0.05 -0.10 -0.04 2.10 2.22 2jpiA12 ALA 82 H -0.00 0.44 -0.54 -0.55 8.40 7.75 2jpiA12 ALA 82 HA 0.05 0.11 0.88 -0.75 4.34 4.62 2jpiA12 ALA 82 HB3 0.05 0.04 0.13 -0.04 1.41 1.59 2jpiA12 ASN 83 H 0.02 0.17 -0.12 -0.55 8.53 8.05 2jpiA12 ASN 83 HA 0.01 0.04 0.45 -0.75 4.76 4.51 2jpiA12 ASN 83 HB2 0.01 0.08 0.10 -0.04 2.88 3.03 2jpiA12 ASN 83 HB3 0.02 -0.03 0.14 -0.04 2.79 2.87 2jpiA12 ASN 83 HD21 0.01 0.03 0.01 -0.04 7.03 7.04 2jpiA12 ASN 83 HD22 0.01 -0.04 -0.02 -0.04 7.74 7.65 2jpiA12 SER 84 H 0.02 0.20 0.13 -0.55 8.46 8.26 2jpiA12 SER 84 HA 0.02 0.01 0.40 -0.75 4.49 4.16 2jpiA12 SER 84 HB2 0.02 -0.06 0.02 -0.04 3.95 3.88 2jpiA12 SER 84 HB3 0.02 0.19 0.22 -0.04 3.93 4.32 2jpiA12 GLU 85 H 0.02 0.28 0.18 -0.55 8.60 8.53 2jpiA12 GLU 85 HA 0.02 0.22 0.92 -0.75 4.29 4.70 2jpiA12 GLU 85 HB2 0.02 -0.02 0.04 -0.04 2.09 2.09 2jpiA12 GLU 85 HB3 0.02 0.04 -0.08 -0.04 1.99 1.92 2jpiA12 GLU 85 HG2 0.03 -0.02 -0.11 -0.04 2.34 2.19 2jpiA12 GLU 85 HG3 0.03 -0.00 -0.21 -0.04 2.34 2.11 2jpiA12 SER 86 H 0.02 0.15 0.06 -0.55 8.46 8.14 2jpiA12 SER 86 HA 0.02 0.11 0.48 -0.75 4.49 4.35 2jpiA12 SER 86 HB2 0.02 -0.01 0.11 -0.04 3.95 4.03 2jpiA12 SER 86 HB3 0.03 -0.01 0.19 -0.04 3.93 4.09 2jpiA12 LEU 87 H 0.03 0.69 0.22 -0.55 8.37 8.77 2jpiA12 LEU 87 HA 0.04 -0.02 0.27 -0.75 4.35 3.88 2jpiA12 LEU 87 HB2 0.03 0.02 -0.09 -0.04 1.64 1.56 2jpiA12 LEU 87 HB3 0.04 -0.04 -0.08 -0.04 1.64 1.53 2jpiA12 LEU 87 HG 0.03 -0.07 -0.38 -0.04 1.64 1.18 2jpiA12 LEU 87 HD13 0.05 -0.01 -0.24 -0.04 0.93 0.69 2jpiA12 LEU 87 HD23 0.04 0.05 -0.05 -0.04 0.89 0.89 2jpiA12 GLU 88 H 0.04 0.09 -0.04 -0.55 8.60 8.14 2jpiA12 GLU 88 HA 0.04 0.12 0.49 -0.75 4.29 4.18 2jpiA12 GLU 88 HB2 0.03 -0.02 0.07 -0.04 2.09 2.12 2jpiA12 GLU 88 HB3 0.03 -0.02 0.21 -0.04 1.99 2.17 2jpiA12 GLU 88 HG2 0.02 -0.02 -0.08 -0.04 2.34 2.22 2jpiA12 GLU 88 HG3 0.02 0.03 -0.03 -0.04 2.34 2.32 2jpiA12 ILE 89 H 0.06 0.37 0.33 -0.55 8.25 8.47 2jpiA12 ILE 89 HA 0.06 0.19 0.90 -0.75 4.18 4.57 2jpiA12 ILE 89 HB 0.09 -0.06 -0.13 -0.04 1.89 1.74 2jpiA12 ILE 89 HG12 0.19 -0.09 -0.04 -0.04 1.49 1.52 2jpiA12 ILE 89 HG13 0.11 -0.04 -0.08 -0.04 1.21 1.16 2jpiA12 ILE 89 HG23 0.06 0.00 -0.49 -0.04 0.93 0.46 2jpiA12 ILE 89 HD13 0.09 0.03 0.11 -0.04 0.88 1.07 2jpiA12 ALA 90 H 0.04 0.26 0.15 -0.55 8.40 8.31 2jpiA12 ALA 90 HA -0.13 0.16 0.92 -0.75 4.34 4.54 2jpiA12 ALA 90 HB3 -0.09 0.00 0.12 -0.04 1.41 1.40 2jpiA12 TRP 91 H -0.30 0.23 0.16 -0.55 7.97 7.51 2jpiA12 TRP 91 HA 0.00 0.09 0.68 -0.75 4.62 4.63 2jpiA12 TRP 91 HB2 -0.01 0.04 -0.07 -0.04 3.23 3.14 2jpiA12 TRP 91 HB3 -0.01 0.03 -0.05 -0.04 3.23 3.15 2jpiA12 TRP 91 HD1 -0.01 0.11 0.06 -0.04 7.22 7.34 2jpiA12 TRP 91 HE1 -0.01 0.01 0.03 -0.04 10.20 10.19 2jpiA12 TRP 91 HE3 -0.01 0.18 -0.79 -0.04 7.59 6.93 2jpiA12 TRP 91 HZ2 -0.01 -0.00 -0.00 -0.04 7.44 7.38 2jpiA12 TRP 91 HZ3 -0.02 -0.04 -0.17 -0.04 7.13 6.86 2jpiA12 TRP 91 HH2 -0.02 -0.02 -0.03 -0.04 7.19 7.09 2jpiA12 GLN 92 H 0.20 0.11 0.13 -0.55 8.47 8.36 2jpiA12 GLN 92 HA -0.05 0.22 0.71 -0.75 4.36 4.49 2jpiA12 GLN 92 HB2 0.09 -0.31 0.26 -0.04 2.15 2.16 2jpiA12 GLN 92 HB3 0.05 -0.02 0.18 -0.04 2.02 2.18 2jpiA12 GLN 92 HG2 -0.03 0.02 0.04 -0.04 2.40 2.39 2jpiA12 GLN 92 HG3 0.02 0.23 0.13 -0.04 2.39 2.73 2jpiA12 GLN 92 HE21 0.01 0.01 0.04 -0.04 6.97 6.99 2jpiA12 GLN 92 HE22 0.02 -0.03 0.09 -0.04 7.69 7.72 2jpiA12 PRO 93 HA 0.37 0.08 0.33 -0.51 4.44 4.72 2jpiA12 PRO 93 HB2 0.05 -0.06 0.05 -0.04 2.28 2.28 2jpiA12 PRO 93 HB3 0.09 0.05 0.08 -0.04 2.02 2.19 2jpiA12 PRO 93 HG2 0.01 0.07 0.13 -0.04 2.03 2.19 2jpiA12 PRO 93 HG3 0.04 0.07 0.12 -0.04 2.03 2.22 2jpiA12 PRO 93 HD2 0.02 0.09 0.26 -0.04 3.68 4.00 2jpiA12 PRO 93 HD3 -0.08 0.22 0.27 -0.04 3.65 4.02 2jpiA12 ALA 94 H 0.09 0.03 -0.27 -0.55 8.40 7.71 2jpiA12 ALA 94 HA 0.09 0.19 -0.19 -0.75 4.34 3.67 2jpiA12 ALA 94 HB3 0.10 -0.01 -0.07 -0.04 1.41 1.40 2jpiA12 GLU 95 H 0.04 0.06 0.06 -0.55 8.60 8.22 2jpiA12 GLU 95 HA 0.05 0.11 0.82 -0.75 4.29 4.52 2jpiA12 GLU 95 HB2 -0.04 0.01 -0.29 -0.04 2.09 1.72 2jpiA12 GLU 95 HB3 -0.01 0.01 -0.03 -0.04 1.99 1.92 2jpiA12 GLU 95 HG2 -0.05 0.01 -0.04 -0.04 2.34 2.22 2jpiA12 GLU 95 HG3 0.01 -0.07 0.03 -0.04 2.34 2.27 2jpiA12 SER 96 H 0.04 0.15 0.06 -0.55 8.46 8.16 2jpiA12 SER 96 HA 0.01 0.19 0.53 -0.75 4.49 4.47 2jpiA12 SER 96 HB2 0.03 0.02 -0.07 -0.04 3.95 3.89 2jpiA12 SER 96 HB3 0.02 0.02 0.05 -0.04 3.93 3.98