============================================================================= 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 3.827 14.929 -8.308 -99.200 -91.000 HIS 7 0.900 -10.830 4.343 4.890 -99.200 -91.000 TYR 16 0.840 -4.806 -10.090 4.485 -99.200 -91.000 HIS 23 0.900 4.384 -12.418 -1.475 -99.200 -91.000 TRP 24 1.040 5.025 -7.918 -3.030 -99.200 -91.000 TRP6 24 1.020 5.161 -9.462 -4.808 -99.200 -91.000 HIS 26 0.900 12.986 -13.158 -2.381 -99.200 -91.000 PHE 28 1.000 12.560 -3.229 -5.467 -99.200 -91.000 PHE 38 1.000 9.693 3.640 3.814 -99.200 -91.000 PHE 41 1.000 11.254 -0.197 -8.421 -99.200 -91.000 HIS 51 0.900 -5.859 -0.463 14.053 -99.200 -91.000 HIS 54 0.900 -8.210 1.320 10.353 -99.200 -91.000 HIS 69 0.900 4.909 0.629 -10.688 -99.200 -91.000 HIS 77 0.900 0.536 -5.430 -3.439 -99.200 -91.000 TRP 91 1.040 -7.822 5.932 -8.496 -99.200 -91.000 TRP6 91 1.020 -6.830 7.695 -9.713 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpiA4 MET 1 HA -0.39 -0.01 -0.17 -0.75 4.52 3.19 2jpiA4 MET 1 HB2 -0.09 -0.01 -0.11 -0.04 2.15 1.90 2jpiA4 MET 1 HB3 -0.12 -0.04 -0.04 -0.04 2.03 1.78 2jpiA4 MET 1 HG2 -0.06 0.00 0.16 -0.04 2.63 2.69 2jpiA4 MET 1 HG3 -0.03 -0.01 0.00 -0.04 2.56 2.48 2jpiA4 MET 1 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.06 2jpiA4 PHE 2 H -0.64 0.50 0.23 -0.55 8.34 7.87 2jpiA4 PHE 2 HA 0.02 0.18 0.81 -0.75 4.62 4.88 2jpiA4 PHE 2 HB2 0.03 -0.05 -0.13 -0.04 3.15 2.96 2jpiA4 PHE 2 HB3 0.03 -0.03 -0.09 -0.04 3.06 2.93 2jpiA4 PHE 2 HD2 0.02 -0.00 -0.21 -0.04 7.28 7.05 2jpiA4 PHE 2 HE2 0.01 -0.23 -0.12 -0.04 7.38 7.01 2jpiA4 PHE 2 HZ 0.01 0.01 0.03 -0.04 7.32 7.33 2jpiA4 ARG 3 H 0.18 0.52 0.21 -0.55 8.46 8.81 2jpiA4 ARG 3 HA 0.10 0.20 0.93 -0.75 4.34 4.82 2jpiA4 ARG 3 HB2 0.07 -0.03 -0.18 -0.04 1.90 1.72 2jpiA4 ARG 3 HB3 0.07 -0.05 0.02 -0.04 1.80 1.80 2jpiA4 ARG 3 HG2 0.05 -0.12 -0.03 -0.04 1.67 1.54 2jpiA4 ARG 3 HG3 0.06 0.35 0.32 -0.04 1.67 2.36 2jpiA4 ARG 3 HD2 0.04 -0.07 -0.00 -0.04 3.22 3.14 2jpiA4 ARG 3 HD3 0.04 0.06 -0.19 -0.04 3.22 3.09 2jpiA4 SER 4 H 0.10 0.17 0.28 -0.55 8.46 8.47 2jpiA4 SER 4 HA 0.09 0.12 0.91 -0.75 4.49 4.86 2jpiA4 SER 4 HB2 0.17 0.14 -0.22 -0.04 3.95 4.00 2jpiA4 SER 4 HB3 0.14 -0.06 0.04 -0.04 3.93 4.00 2jpiA4 THR 5 H 0.09 0.12 0.23 -0.55 8.28 8.17 2jpiA4 THR 5 HA 0.08 0.49 1.06 -0.75 4.39 5.26 2jpiA4 THR 5 HB 0.07 -0.01 -0.01 -0.04 4.32 4.33 2jpiA4 THR 5 HG23 0.06 0.06 -0.25 -0.04 1.22 1.04 2jpiA4 SER 6 H 0.09 0.58 0.38 -0.55 8.46 8.96 2jpiA4 SER 6 HA 0.12 0.38 1.06 -0.75 4.49 5.30 2jpiA4 SER 6 HB2 0.15 -0.04 -0.03 -0.04 3.95 4.00 2jpiA4 SER 6 HB3 0.09 -0.04 0.11 -0.04 3.93 4.05 2jpiA4 HIS 7 H 0.16 0.28 0.27 -0.55 8.41 8.57 2jpiA4 HIS 7 HA 0.06 0.27 1.14 -0.75 4.63 5.34 2jpiA4 HIS 7 HB2 0.03 -0.02 -0.01 -0.04 3.26 3.22 2jpiA4 HIS 7 HB3 0.03 -0.01 0.16 -0.04 3.20 3.34 2jpiA4 HIS 7 HD2 -0.00 -0.02 -0.03 -0.04 6.97 6.87 2jpiA4 HIS 7 HE1 0.03 -0.01 -0.09 -0.04 7.75 7.63 2jpiA4 VAL 8 H -0.03 0.53 0.36 -0.55 8.24 8.55 2jpiA4 VAL 8 HA 0.19 0.17 0.87 -0.75 4.13 4.62 2jpiA4 VAL 8 HB 0.08 -0.05 -0.13 -0.04 2.12 1.99 2jpiA4 VAL 8 HG13 0.09 0.08 0.00 -0.04 0.97 1.10 2jpiA4 VAL 8 HG23 0.09 0.00 -0.35 -0.04 0.95 0.65 2jpiA4 ARG 9 H 0.12 0.21 0.15 -0.55 8.46 8.39 2jpiA4 ARG 9 HA 0.14 0.16 1.05 -0.75 4.34 4.93 2jpiA4 ARG 9 HB2 0.09 -0.03 0.22 -0.04 1.90 2.14 2jpiA4 ARG 9 HB3 0.09 0.04 0.09 -0.04 1.80 1.97 2jpiA4 ARG 9 HG2 0.09 -0.02 0.04 -0.04 1.67 1.74 2jpiA4 ARG 9 HG3 0.15 0.10 0.09 -0.04 1.67 1.98 2jpiA4 ARG 9 HD2 0.35 -0.00 -0.32 -0.04 3.22 3.21 2jpiA4 ARG 9 HD3 0.13 -0.01 -0.04 -0.04 3.22 3.26 2jpiA4 THR 10 H 0.08 0.20 0.06 -0.55 8.28 8.07 2jpiA4 THR 10 HA 0.07 0.19 0.84 -0.75 4.39 4.73 2jpiA4 THR 10 HB 0.08 -0.05 -0.27 -0.04 4.32 4.04 2jpiA4 THR 10 HG23 0.05 0.01 -0.40 -0.04 1.22 0.85 2jpiA4 GLU 11 H 0.04 0.20 0.11 -0.55 8.60 8.41 2jpiA4 GLU 11 HA -0.03 0.31 0.98 -0.75 4.29 4.80 2jpiA4 GLU 11 HB2 0.02 -0.02 0.12 -0.04 2.09 2.16 2jpiA4 GLU 11 HB3 -0.02 0.02 -0.00 -0.04 1.99 1.95 2jpiA4 GLU 11 HG2 -0.02 -0.02 0.10 -0.04 2.34 2.36 2jpiA4 GLU 11 HG3 -0.01 0.10 0.21 -0.04 2.34 2.60 2jpiA4 SER 12 H -0.10 0.68 0.30 -0.55 8.46 8.79 2jpiA4 SER 12 HA -0.17 -0.03 0.33 -0.75 4.49 3.86 2jpiA4 SER 12 HB2 -0.13 0.00 0.02 -0.04 3.95 3.80 2jpiA4 SER 12 HB3 -0.22 0.25 -0.17 -0.04 3.93 3.76 2jpiA4 ALA 13 H -0.16 0.21 -0.62 -0.55 8.40 7.28 2jpiA4 ALA 13 HA -0.19 0.11 0.15 -0.75 4.34 3.66 2jpiA4 ALA 13 HB3 -0.06 0.02 -0.14 -0.04 1.41 1.19 2jpiA4 ALA 14 H -0.13 0.11 -0.68 -0.55 8.40 7.16 2jpiA4 ALA 14 HA -0.02 0.16 0.25 -0.75 4.34 3.98 2jpiA4 ALA 14 HB3 -0.06 0.01 -0.01 -0.04 1.41 1.31 2jpiA4 ARG 15 H -0.19 0.31 -0.73 -0.55 8.46 7.30 2jpiA4 ARG 15 HA -0.02 0.08 0.61 -0.75 4.34 4.26 2jpiA4 ARG 15 HB2 -0.11 -0.04 0.03 -0.04 1.90 1.74 2jpiA4 ARG 15 HB3 -0.18 0.14 0.05 -0.04 1.80 1.77 2jpiA4 ARG 15 HG2 -0.01 -0.02 0.02 -0.04 1.67 1.61 2jpiA4 ARG 15 HG3 -0.02 0.02 -0.02 -0.04 1.67 1.61 2jpiA4 ARG 15 HD2 0.11 0.03 -0.52 -0.04 3.22 2.80 2jpiA4 ARG 15 HD3 0.04 -0.04 -0.06 -0.04 3.22 3.12 2jpiA4 TYR 16 H -0.21 0.40 0.05 -0.55 8.29 7.98 2jpiA4 TYR 16 HA 0.00 0.05 0.37 -0.75 4.56 4.22 2jpiA4 TYR 16 HB2 0.02 0.06 0.04 -0.04 3.06 3.14 2jpiA4 TYR 16 HB3 0.03 -0.00 0.01 -0.04 2.98 2.97 2jpiA4 TYR 16 HD2 0.01 -0.07 -0.10 -0.04 7.15 6.96 2jpiA4 TYR 16 HE2 0.01 -0.00 -0.04 -0.04 6.85 6.78 2jpiA4 VAL 17 H 0.07 0.29 -0.64 -0.55 8.24 7.41 2jpiA4 VAL 17 HA 0.11 0.09 0.50 -0.75 4.13 4.07 2jpiA4 VAL 17 HB 0.04 0.10 -0.03 -0.04 2.12 2.19 2jpiA4 VAL 17 HG13 0.06 -0.01 -0.18 -0.04 0.97 0.80 2jpiA4 VAL 17 HG23 0.08 -0.02 -0.20 -0.04 0.95 0.76 2jpiA4 ASN 18 H 0.04 0.32 -0.13 -0.55 8.53 8.21 2jpiA4 ASN 18 HA 0.04 0.04 0.48 -0.75 4.76 4.56 2jpiA4 ASN 18 HB2 0.02 0.06 0.13 -0.04 2.88 3.04 2jpiA4 ASN 18 HB3 0.02 -0.04 0.06 -0.04 2.79 2.78 2jpiA4 ASN 18 HD21 0.00 -0.05 -0.03 -0.04 7.03 6.91 2jpiA4 ASN 18 HD22 0.00 -0.06 -0.06 -0.04 7.74 7.58 2jpiA4 ARG 19 H 0.06 0.62 -0.23 -0.55 8.46 8.36 2jpiA4 ARG 19 HA 0.01 0.08 0.49 -0.75 4.34 4.16 2jpiA4 ARG 19 HB2 0.08 0.14 0.03 -0.04 1.90 2.10 2jpiA4 ARG 19 HB3 0.05 0.04 -0.08 -0.04 1.80 1.76 2jpiA4 ARG 19 HG2 0.01 0.01 -0.03 -0.04 1.67 1.62 2jpiA4 ARG 19 HG3 -0.01 -0.02 0.05 -0.04 1.67 1.65 2jpiA4 ARG 19 HD2 0.02 -0.02 -0.05 -0.04 3.22 3.13 2jpiA4 ARG 19 HD3 0.06 0.00 -0.07 -0.04 3.22 3.18 2jpiA4 LEU 20 H 0.05 0.28 -0.52 -0.55 8.37 7.63 2jpiA4 LEU 20 HA -0.10 0.06 0.46 -0.75 4.35 4.02 2jpiA4 LEU 20 HB2 0.11 0.13 0.14 -0.04 1.64 1.98 2jpiA4 LEU 20 HB3 0.18 -0.06 -0.01 -0.04 1.64 1.71 2jpiA4 LEU 20 HG 0.10 0.60 0.31 -0.04 1.64 2.61 2jpiA4 LEU 20 HD13 0.25 -0.03 -0.03 -0.04 0.93 1.07 2jpiA4 LEU 20 HD23 -0.10 -0.05 -0.03 -0.04 0.89 0.66 2jpiA4 CYS 21 H 0.07 0.34 -0.14 -0.55 8.50 8.22 2jpiA4 CYS 21 HA 0.10 0.00 0.31 -0.75 4.58 4.24 2jpiA4 CYS 21 HB2 0.06 0.10 -0.13 -0.04 2.97 2.95 2jpiA4 CYS 21 HB3 0.08 0.09 -0.05 -0.04 2.97 3.05 2jpiA4 LYS 22 H 0.01 0.17 -0.52 -0.55 8.42 7.53 2jpiA4 LYS 22 HA -0.05 0.13 0.51 -0.75 4.32 4.16 2jpiA4 LYS 22 HB2 -0.04 0.08 0.02 -0.04 1.87 1.88 2jpiA4 LYS 22 HB3 -0.07 -0.02 0.06 -0.04 1.79 1.72 2jpiA4 LYS 22 HG2 -0.02 -0.03 0.01 -0.04 1.46 1.37 2jpiA4 LYS 22 HG3 -0.00 -0.07 -0.05 -0.04 1.46 1.29 2jpiA4 LYS 22 HD2 -0.00 -0.05 0.00 -0.04 1.69 1.60 2jpiA4 LYS 22 HD3 -0.00 0.14 0.09 -0.04 1.68 1.87 2jpiA4 LYS 22 HE2 -0.01 -0.04 -0.06 -0.04 2.99 2.84 2jpiA4 LYS 22 HE3 -0.03 0.02 -0.01 -0.04 2.99 2.92 2jpiA4 HIS 23 H -0.01 0.11 -0.48 -0.55 8.41 7.48 2jpiA4 HIS 23 HA -0.29 0.08 0.62 -0.75 4.63 4.29 2jpiA4 HIS 23 HB2 -0.33 0.21 0.12 -0.04 3.26 3.22 2jpiA4 HIS 23 HB3 -0.65 -0.10 0.22 -0.04 3.20 2.63 2jpiA4 HIS 23 HD2 -0.34 -0.00 -0.05 -0.04 6.97 6.53 2jpiA4 HIS 23 HE1 -0.69 -0.03 -0.05 -0.04 7.75 6.94 2jpiA4 TRP 24 H 0.02 0.69 0.18 -0.55 7.97 8.32 2jpiA4 TRP 24 HA 0.17 0.12 0.61 -0.75 4.62 4.76 2jpiA4 TRP 24 HB2 0.02 0.05 -0.01 -0.04 3.23 3.25 2jpiA4 TRP 24 HB3 0.07 -0.07 0.05 -0.04 3.23 3.24 2jpiA4 TRP 24 HD1 -0.16 -0.01 -0.03 -0.04 7.22 6.98 2jpiA4 TRP 24 HE1 -0.94 0.00 -0.03 -0.04 10.20 9.19 2jpiA4 TRP 24 HE3 0.15 0.01 0.01 -0.04 7.59 7.73 2jpiA4 TRP 24 HZ2 -0.26 0.00 -0.04 -0.04 7.44 7.10 2jpiA4 TRP 24 HZ3 0.12 -0.01 -0.03 -0.04 7.13 7.17 2jpiA4 TRP 24 HH2 0.01 -0.01 -0.04 -0.04 7.19 7.11 2jpiA4 GLY 25 H 0.12 0.25 -0.44 -0.55 8.43 7.82 2jpiA4 GLY 25 HA2 0.18 -0.06 0.43 -0.51 4.01 4.05 2jpiA4 GLY 25 HA3 0.07 0.29 0.46 -0.51 4.01 4.32 2jpiA4 HIS 26 H 0.30 0.65 0.23 -0.55 8.41 9.05 2jpiA4 HIS 26 HA 0.05 0.22 0.89 -0.75 4.63 5.04 2jpiA4 HIS 26 HB2 0.19 0.07 -0.04 -0.04 3.26 3.44 2jpiA4 HIS 26 HB3 0.10 -0.05 -0.06 -0.04 3.20 3.14 2jpiA4 HIS 26 HD2 0.07 0.04 -0.02 -0.04 6.97 7.01 2jpiA4 HIS 26 HE1 -0.00 -0.05 0.02 -0.04 7.75 7.67 2jpiA4 LYS 27 H 0.20 0.05 0.22 -0.55 8.42 8.34 2jpiA4 LYS 27 HA -0.11 0.17 0.61 -0.75 4.32 4.24 2jpiA4 LYS 27 HB2 -0.09 0.09 -0.10 -0.04 1.87 1.72 2jpiA4 LYS 27 HB3 -0.18 -0.02 0.01 -0.04 1.79 1.55 2jpiA4 LYS 27 HG2 -0.41 0.00 0.22 -0.04 1.46 1.23 2jpiA4 LYS 27 HG3 -0.24 -0.02 0.07 -0.04 1.46 1.23 2jpiA4 LYS 27 HD2 -1.78 0.01 -0.02 -0.04 1.69 -0.14 2jpiA4 LYS 27 HD3 -0.82 -0.02 0.09 -0.04 1.68 0.89 2jpiA4 LYS 27 HE2 -0.16 0.01 0.01 -0.04 2.99 2.81 2jpiA4 LYS 27 HE3 -0.09 -0.00 -0.01 -0.04 2.99 2.85 2jpiA4 PHE 28 H 0.12 0.11 0.13 -0.55 8.34 8.15 2jpiA4 PHE 28 HA -0.08 0.21 0.82 -0.75 4.62 4.82 2jpiA4 PHE 28 HB2 0.01 -0.01 -0.09 -0.04 3.15 3.03 2jpiA4 PHE 28 HB3 -0.06 0.06 -0.03 -0.04 3.06 2.99 2jpiA4 PHE 28 HD2 -0.13 0.04 0.02 -0.04 7.28 7.17 2jpiA4 PHE 28 HE2 -0.75 0.06 0.04 -0.04 7.38 6.70 2jpiA4 PHE 28 HZ -0.75 -0.04 0.01 -0.04 7.32 6.50 2jpiA4 GLU 29 H 0.13 0.27 0.16 -0.55 8.60 8.62 2jpiA4 GLU 29 HA 0.06 0.12 0.66 -0.75 4.29 4.38 2jpiA4 GLU 29 HB2 0.06 0.01 0.04 -0.04 2.09 2.16 2jpiA4 GLU 29 HB3 0.04 0.03 0.09 -0.04 1.99 2.11 2jpiA4 GLU 29 HG2 0.01 0.19 0.25 -0.04 2.34 2.75 2jpiA4 GLU 29 HG3 -0.11 -0.25 0.29 -0.04 2.34 2.22 2jpiA4 VAL 30 H 0.07 0.26 0.23 -0.55 8.24 8.24 2jpiA4 VAL 30 HA 0.04 0.44 1.19 -0.75 4.13 5.06 2jpiA4 VAL 30 HB 0.09 -0.06 0.04 -0.04 2.12 2.14 2jpiA4 VAL 30 HG13 0.12 -0.02 -0.19 -0.04 0.97 0.83 2jpiA4 VAL 30 HG23 0.09 0.11 0.14 -0.04 0.95 1.26 2jpiA4 GLU 31 H 0.16 0.65 0.37 -0.55 8.60 9.22 2jpiA4 GLU 31 HA 0.10 0.17 0.80 -0.75 4.29 4.61 2jpiA4 GLU 31 HB2 0.33 0.03 0.14 -0.04 2.09 2.56 2jpiA4 GLU 31 HB3 0.17 -0.06 0.03 -0.04 1.99 2.09 2jpiA4 GLU 31 HG2 0.08 -0.02 0.09 -0.04 2.34 2.44 2jpiA4 GLU 31 HG3 0.12 0.03 0.01 -0.04 2.34 2.47 2jpiA4 LEU 32 H 0.06 0.19 0.17 -0.55 8.37 8.24 2jpiA4 LEU 32 HA 0.06 0.18 1.00 -0.75 4.35 4.84 2jpiA4 LEU 32 HB2 0.05 0.04 -0.12 -0.04 1.64 1.56 2jpiA4 LEU 32 HB3 0.03 -0.02 0.19 -0.04 1.64 1.80 2jpiA4 LEU 32 HG 0.04 0.03 0.13 -0.04 1.64 1.80 2jpiA4 LEU 32 HD13 0.02 0.02 0.03 -0.04 0.93 0.96 2jpiA4 LEU 32 HD23 0.03 -0.01 -0.24 -0.04 0.89 0.63 2jpiA4 THR 33 H 0.05 0.44 0.28 -0.55 8.28 8.50 2jpiA4 THR 33 HA 0.02 0.26 0.94 -0.75 4.39 4.85 2jpiA4 THR 33 HB 0.02 0.02 0.03 -0.04 4.32 4.35 2jpiA4 THR 33 HG23 0.01 0.01 -0.09 -0.04 1.22 1.12 2jpiA4 PRO 34 HA 0.02 0.14 0.48 -0.51 4.44 4.57 2jpiA4 PRO 34 HB2 0.03 0.02 0.28 -0.04 2.28 2.57 2jpiA4 PRO 34 HB3 0.02 0.04 0.14 -0.04 2.02 2.18 2jpiA4 PRO 34 HG2 0.02 0.03 0.06 -0.04 2.03 2.10 2jpiA4 PRO 34 HG3 0.01 0.05 0.11 -0.04 2.03 2.16 2jpiA4 PRO 34 HD2 0.02 0.08 0.16 -0.04 3.68 3.90 2jpiA4 PRO 34 HD3 0.02 0.18 0.21 -0.04 3.65 4.01 2jpiA4 GLU 35 H 0.03 0.52 -0.46 -0.55 8.60 8.14 2jpiA4 GLU 35 HA 0.03 0.12 0.62 -0.75 4.29 4.30 2jpiA4 GLU 35 HB2 0.01 -0.04 -0.12 -0.04 2.09 1.90 2jpiA4 GLU 35 HB3 0.00 -0.03 -0.02 -0.04 1.99 1.90 2jpiA4 GLU 35 HG2 0.02 -0.06 -0.78 -0.04 2.34 1.48 2jpiA4 GLU 35 HG3 0.00 -0.04 -0.12 -0.04 2.34 2.14 2jpiA4 ARG 36 H 0.04 0.16 0.20 -0.55 8.46 8.30 2jpiA4 ARG 36 HA 0.05 0.26 0.71 -0.75 4.34 4.60 2jpiA4 ARG 36 HB2 0.07 -0.15 -0.11 -0.04 1.90 1.67 2jpiA4 ARG 36 HB3 0.04 0.06 -0.16 -0.04 1.80 1.71 2jpiA4 ARG 36 HG2 0.05 -0.05 -0.20 -0.04 1.67 1.43 2jpiA4 ARG 36 HG3 0.05 -0.01 -0.25 -0.04 1.67 1.42 2jpiA4 ARG 36 HD2 0.02 0.08 -0.62 -0.04 3.22 2.66 2jpiA4 ARG 36 HD3 0.01 -0.02 -0.21 -0.04 3.22 2.96 2jpiA4 GLY 37 H 0.09 0.41 0.36 -0.55 8.43 8.74 2jpiA4 GLY 37 HA2 0.11 0.28 1.04 -0.51 4.01 4.92 2jpiA4 GLY 37 HA3 0.11 0.10 0.43 -0.51 4.01 4.13 2jpiA4 PHE 38 H 0.22 0.30 0.20 -0.55 8.34 8.51 2jpiA4 PHE 38 HA 0.04 0.13 0.87 -0.75 4.62 4.91 2jpiA4 PHE 38 HB2 0.03 -0.00 -0.02 -0.04 3.15 3.11 2jpiA4 PHE 38 HB3 0.03 -0.07 0.19 -0.04 3.06 3.17 2jpiA4 PHE 38 HD2 0.03 -0.02 -0.07 -0.04 7.28 7.17 2jpiA4 PHE 38 HE2 0.02 0.00 -0.07 -0.04 7.38 7.30 2jpiA4 PHE 38 HZ 0.02 0.04 -0.04 -0.04 7.32 7.30 2jpiA4 ILE 39 H -0.20 0.40 0.19 -0.55 8.25 8.09 2jpiA4 ILE 39 HA -0.20 0.51 1.09 -0.75 4.18 4.84 2jpiA4 ILE 39 HB -0.10 -0.02 0.13 -0.04 1.89 1.86 2jpiA4 ILE 39 HG12 0.04 0.02 -0.50 -0.04 1.49 1.02 2jpiA4 ILE 39 HG13 0.04 0.15 -0.19 -0.04 1.21 1.17 2jpiA4 ILE 39 HG23 -0.04 0.01 -0.20 -0.04 0.93 0.65 2jpiA4 ILE 39 HD13 0.15 -0.01 -0.18 -0.04 0.88 0.80 2jpiA4 ASP 40 H -0.31 0.47 0.22 -0.55 8.40 8.23 2jpiA4 ASP 40 HA -0.20 0.05 1.03 -0.75 4.63 4.77 2jpiA4 ASP 40 HB2 -0.16 0.15 0.21 -0.04 2.71 2.86 2jpiA4 ASP 40 HB3 -0.35 -0.00 0.14 -0.04 2.70 2.45 2jpiA4 PHE 41 H 0.01 0.15 -0.00 -0.55 8.34 7.95 2jpiA4 PHE 41 HA -0.09 0.18 0.58 -0.75 4.62 4.54 2jpiA4 PHE 41 HB2 -0.40 0.04 -0.04 -0.04 3.15 2.71 2jpiA4 PHE 41 HB3 -0.17 -0.06 -0.10 -0.04 3.06 2.69 2jpiA4 PHE 41 HD2 -0.48 -0.04 -0.14 -0.04 7.28 6.58 2jpiA4 PHE 41 HE2 -0.03 0.00 -0.02 -0.04 7.38 7.29 2jpiA4 PHE 41 HZ 0.12 0.01 -0.00 -0.04 7.32 7.40 2jpiA4 GLY 42 H 0.08 0.07 -0.22 -0.55 8.43 7.83 2jpiA4 GLY 42 HA2 0.05 0.08 0.29 -0.51 4.01 3.92 2jpiA4 GLY 42 HA3 0.11 0.16 0.72 -0.51 4.01 4.49 2jpiA4 ASP 43 H 0.12 0.19 -0.04 -0.55 8.40 8.13 2jpiA4 ASP 43 HA 0.03 0.21 0.76 -0.75 4.63 4.88 2jpiA4 ASP 43 HB2 0.05 0.00 0.13 -0.04 2.71 2.86 2jpiA4 ASP 43 HB3 0.03 -0.04 0.27 -0.04 2.70 2.92 2jpiA4 SER 44 H 0.03 0.49 -0.28 -0.55 8.46 8.15 2jpiA4 SER 44 HA -0.01 0.14 0.48 -0.75 4.49 4.34 2jpiA4 SER 44 HB2 -0.03 0.19 0.55 -0.04 3.95 4.61 2jpiA4 SER 44 HB3 -0.04 -0.13 -0.17 -0.04 3.93 3.55 2jpiA4 ASN 45 H -0.03 0.30 0.30 -0.55 8.53 8.55 2jpiA4 ASN 45 HA -0.11 0.03 0.64 -0.75 4.76 4.57 2jpiA4 ASN 45 HB2 0.08 0.04 -0.22 -0.04 2.88 2.74 2jpiA4 ASN 45 HB3 0.11 -0.05 -0.01 -0.04 2.79 2.79 2jpiA4 ASN 45 HD21 0.17 -0.01 -0.08 -0.04 7.03 7.07 2jpiA4 ASN 45 HD22 0.29 -0.03 0.02 -0.04 7.74 7.99 2jpiA4 CYS 46 H -0.14 0.28 0.15 -0.55 8.50 8.24 2jpiA4 CYS 46 HA -0.01 0.08 0.85 -0.75 4.58 4.75 2jpiA4 CYS 46 HB2 -0.06 0.02 0.12 -0.04 2.97 3.00 2jpiA4 CYS 46 HB3 -0.09 0.00 0.11 -0.04 2.97 2.95 2jpiA4 GLU 47 H 0.06 0.57 0.36 -0.55 8.60 9.05 2jpiA4 GLU 47 HA 0.14 0.42 1.08 -0.75 4.29 5.18 2jpiA4 GLU 47 HB2 0.19 -0.06 0.03 -0.04 2.09 2.21 2jpiA4 GLU 47 HB3 0.10 -0.04 0.01 -0.04 1.99 2.02 2jpiA4 GLU 47 HG2 0.10 -0.04 -0.15 -0.04 2.34 2.21 2jpiA4 GLU 47 HG3 0.23 0.03 -0.17 -0.04 2.34 2.39 2jpiA4 LEU 48 H 0.10 0.21 0.25 -0.55 8.37 8.37 2jpiA4 LEU 48 HA 0.06 0.23 1.06 -0.75 4.35 4.95 2jpiA4 LEU 48 HB2 0.08 0.06 -0.11 -0.04 1.64 1.64 2jpiA4 LEU 48 HB3 0.10 -0.08 0.18 -0.04 1.64 1.80 2jpiA4 LEU 48 HG 0.09 -0.08 -0.27 -0.04 1.64 1.33 2jpiA4 LEU 48 HD13 0.06 0.04 -0.00 -0.04 0.93 0.98 2jpiA4 LEU 48 HD23 0.14 -0.00 -0.12 -0.04 0.89 0.86 2jpiA4 LEU 49 H 0.04 0.81 0.35 -0.55 8.37 9.03 2jpiA4 LEU 49 HA 0.03 0.34 1.00 -0.75 4.35 4.97 2jpiA4 LEU 49 HB2 0.03 -0.03 0.07 -0.04 1.64 1.67 2jpiA4 LEU 49 HB3 0.03 -0.18 0.19 -0.04 1.64 1.64 2jpiA4 LEU 49 HG 0.00 0.25 0.14 -0.04 1.64 1.99 2jpiA4 LEU 49 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.82 2jpiA4 LEU 49 HD23 0.05 -0.02 -0.10 -0.04 0.89 0.77 2jpiA4 ALA 50 H 0.01 0.52 0.20 -0.55 8.40 8.58 2jpiA4 ALA 50 HA -0.04 0.21 0.99 -0.75 4.34 4.75 2jpiA4 ALA 50 HB3 0.01 -0.06 -0.50 -0.04 1.41 0.82 2jpiA4 HIS 51 H -0.22 1.04 0.41 -0.55 8.41 9.10 2jpiA4 HIS 51 HA -0.19 0.27 0.99 -0.75 4.63 4.95 2jpiA4 HIS 51 HB2 -0.94 0.04 0.06 -0.04 3.26 2.38 2jpiA4 HIS 51 HB3 -1.00 -0.19 0.13 -0.04 3.20 2.09 2jpiA4 HIS 51 HD2 -0.07 0.10 0.10 -0.04 6.97 7.05 2jpiA4 HIS 51 HE1 0.06 0.01 0.04 -0.04 7.75 7.81 2jpiA4 PRO 52 HA -0.16 -0.04 0.42 -0.51 4.44 4.15 2jpiA4 PRO 52 HB2 -0.17 0.07 0.05 -0.04 2.28 2.19 2jpiA4 PRO 52 HB3 -0.15 0.06 0.18 -0.04 2.02 2.07 2jpiA4 PRO 52 HG2 -0.39 0.10 0.12 -0.04 2.03 1.81 2jpiA4 PRO 52 HG3 -0.26 0.06 0.13 -0.04 2.03 1.93 2jpiA4 PRO 52 HD2 -1.37 0.14 0.25 -0.04 3.68 2.66 2jpiA4 PRO 52 HD3 -0.57 0.21 0.28 -0.04 3.65 3.52 2jpiA4 ASP 53 H -0.12 -0.09 -0.54 -0.55 8.40 7.10 2jpiA4 ASP 53 HA -0.00 0.24 0.99 -0.75 4.63 5.11 2jpiA4 ASP 53 HB2 0.13 -0.02 -0.01 -0.04 2.71 2.77 2jpiA4 ASP 53 HB3 0.06 0.02 0.14 -0.04 2.70 2.88 2jpiA4 HIS 54 H -0.20 0.01 0.13 -0.55 8.41 7.80 2jpiA4 HIS 54 HA 0.01 0.12 1.01 -0.75 4.63 5.02 2jpiA4 HIS 54 HB2 -0.11 0.07 0.12 -0.04 3.26 3.29 2jpiA4 HIS 54 HB3 0.05 0.08 -0.07 -0.04 3.20 3.22 2jpiA4 HIS 54 HD2 0.13 -0.00 -0.10 -0.04 6.97 6.95 2jpiA4 HIS 54 HE1 -0.16 0.04 -0.07 -0.04 7.75 7.51 2jpiA4 VAL 55 H -0.00 0.56 0.37 -0.55 8.24 8.61 2jpiA4 VAL 55 HA -0.01 0.18 0.97 -0.75 4.13 4.52 2jpiA4 VAL 55 HB 0.03 -0.10 -0.20 -0.04 2.12 1.81 2jpiA4 VAL 55 HG13 0.05 -0.01 -0.12 -0.04 0.97 0.84 2jpiA4 VAL 55 HG23 0.05 -0.02 0.04 -0.04 0.95 0.97 2jpiA4 LEU 56 H 0.01 0.76 0.39 -0.55 8.37 9.00 2jpiA4 LEU 56 HA -0.02 0.36 1.15 -0.75 4.35 5.08 2jpiA4 LEU 56 HB2 0.02 -0.06 0.06 -0.04 1.64 1.62 2jpiA4 LEU 56 HB3 0.02 -0.04 -0.04 -0.04 1.64 1.54 2jpiA4 LEU 56 HG -0.10 0.00 -0.06 -0.04 1.64 1.44 2jpiA4 LEU 56 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.84 2jpiA4 LEU 56 HD23 0.05 0.03 -0.09 -0.04 0.89 0.85 2jpiA4 MET 57 H 0.04 0.50 0.32 -0.55 8.47 8.78 2jpiA4 MET 57 HA 0.04 0.23 1.13 -0.75 4.52 5.17 2jpiA4 MET 57 HB2 0.05 -0.12 0.22 -0.04 2.15 2.26 2jpiA4 MET 57 HB3 0.02 0.07 0.08 -0.04 2.03 2.16 2jpiA4 MET 57 HG2 0.04 0.07 -0.32 -0.04 2.63 2.38 2jpiA4 MET 57 HG3 0.05 0.09 -0.24 -0.04 2.56 2.41 2jpiA4 MET 57 HE3 0.07 -0.01 -0.27 -0.04 2.10 1.85 2jpiA4 ILE 58 H 0.05 0.45 0.20 -0.55 8.25 8.40 2jpiA4 ILE 58 HA 0.06 0.39 1.15 -0.75 4.18 5.03 2jpiA4 ILE 58 HB 0.06 -0.08 0.01 -0.04 1.89 1.84 2jpiA4 ILE 58 HG12 0.05 -0.03 -0.54 -0.04 1.49 0.93 2jpiA4 ILE 58 HG13 0.04 -0.05 -0.18 -0.04 1.21 0.99 2jpiA4 ILE 58 HG23 0.05 0.04 -0.08 -0.04 0.93 0.90 2jpiA4 ILE 58 HD13 0.04 0.02 -0.09 -0.04 0.88 0.81 2jpiA4 LEU 59 H 0.06 0.32 0.30 -0.55 8.37 8.51 2jpiA4 LEU 59 HA 0.03 0.12 1.00 -0.75 4.35 4.74 2jpiA4 LEU 59 HB2 -0.01 0.15 0.17 -0.04 1.64 1.91 2jpiA4 LEU 59 HB3 0.01 -0.03 -0.07 -0.04 1.64 1.51 2jpiA4 LEU 59 HG 0.03 0.27 0.15 -0.04 1.64 2.05 2jpiA4 LEU 59 HD13 0.08 0.00 0.18 -0.04 0.93 1.15 2jpiA4 LEU 59 HD23 0.05 -0.01 -0.25 -0.04 0.89 0.64 2jpiA4 ASN 60 H 0.02 0.32 0.04 -0.55 8.53 8.37 2jpiA4 ASN 60 HA 0.02 0.36 1.02 -0.75 4.76 5.41 2jpiA4 ASN 60 HB2 0.06 -0.06 0.04 -0.04 2.88 2.88 2jpiA4 ASN 60 HB3 0.03 0.08 -0.03 -0.04 2.79 2.83 2jpiA4 ASN 60 HD21 0.09 -0.09 -0.15 -0.04 7.03 6.84 2jpiA4 ASN 60 HD22 0.13 0.04 -0.23 -0.04 7.74 7.63 2jpiA4 SER 61 H -0.02 0.51 0.16 -0.55 8.46 8.56 2jpiA4 SER 61 HA -0.06 0.21 0.96 -0.75 4.49 4.85 2jpiA4 SER 61 HB2 0.01 -0.02 0.06 -0.04 3.95 3.95 2jpiA4 SER 61 HB3 -0.03 0.03 0.12 -0.04 3.93 4.01 2jpiA4 PRO 62 HA -0.49 0.37 0.54 -0.51 4.44 4.34 2jpiA4 PRO 62 HB2 -0.11 0.00 0.11 -0.04 2.28 2.23 2jpiA4 PRO 62 HB3 -0.13 0.06 0.12 -0.04 2.02 2.03 2jpiA4 PRO 62 HG2 -0.05 -0.04 0.08 -0.04 2.03 1.97 2jpiA4 PRO 62 HG3 -0.05 0.03 0.08 -0.04 2.03 2.05 2jpiA4 PRO 62 HD2 -0.06 0.14 0.40 -0.04 3.68 4.11 2jpiA4 PRO 62 HD3 -0.07 0.11 0.07 -0.04 3.65 3.72 2jpiA4 ASP 63 H -0.07 0.11 -0.24 -0.55 8.40 7.65 2jpiA4 ASP 63 HA 0.38 0.26 0.82 -0.75 4.63 5.34 2jpiA4 ASP 63 HB2 0.07 0.20 -0.03 -0.04 2.71 2.90 2jpiA4 ASP 63 HB3 0.04 -0.01 0.04 -0.04 2.70 2.72 2jpiA4 GLU 64 H 0.30 0.26 0.13 -0.55 8.60 8.73 2jpiA4 GLU 64 HA 0.18 0.10 0.40 -0.75 4.29 4.22 2jpiA4 GLU 64 HB2 0.02 0.00 0.15 -0.04 2.09 2.22 2jpiA4 GLU 64 HB3 0.01 0.06 -0.02 -0.04 1.99 2.00 2jpiA4 GLU 64 HG2 -0.04 0.08 0.04 -0.04 2.34 2.38 2jpiA4 GLU 64 HG3 0.01 0.03 0.05 -0.04 2.34 2.39 2jpiA4 ASP 65 H 0.05 0.11 -0.14 -0.55 8.40 7.87 2jpiA4 ASP 65 HA -0.04 0.10 0.32 -0.75 4.63 4.26 2jpiA4 ASP 65 HB2 -0.00 0.02 0.10 -0.04 2.71 2.79 2jpiA4 ASP 65 HB3 0.00 -0.06 0.05 -0.04 2.70 2.66 2jpiA4 SER 66 H 0.03 0.04 -0.31 -0.55 8.46 7.67 2jpiA4 SER 66 HA -0.00 0.08 0.39 -0.75 4.49 4.20 2jpiA4 SER 66 HB2 0.00 -0.01 0.21 -0.04 3.95 4.11 2jpiA4 SER 66 HB3 -0.04 0.03 0.05 -0.04 3.93 3.93 2jpiA4 LEU 67 H 0.06 0.79 0.05 -0.55 8.37 8.71 2jpiA4 LEU 67 HA 0.03 -0.04 0.31 -0.75 4.35 3.90 2jpiA4 LEU 67 HB2 0.21 0.02 -0.03 -0.04 1.64 1.80 2jpiA4 LEU 67 HB3 0.14 -0.08 0.28 -0.04 1.64 1.94 2jpiA4 LEU 67 HG 0.13 -0.06 -0.09 -0.04 1.64 1.58 2jpiA4 LEU 67 HD13 0.27 0.03 -0.08 -0.04 0.93 1.10 2jpiA4 LEU 67 HD23 0.07 0.01 -0.28 -0.04 0.89 0.65 2jpiA4 ALA 68 H -0.00 1.05 0.00 -0.55 8.40 8.91 2jpiA4 ALA 68 HA -0.12 -0.01 0.42 -0.75 4.34 3.88 2jpiA4 ALA 68 HB3 -0.18 0.02 0.03 -0.04 1.41 1.24 2jpiA4 HIS 69 H 0.00 0.49 -0.26 -0.55 8.41 8.10 2jpiA4 HIS 69 HA -0.17 -0.03 0.38 -0.75 4.63 4.05 2jpiA4 HIS 69 HB2 -0.16 0.17 0.20 -0.04 3.26 3.44 2jpiA4 HIS 69 HB3 -0.19 0.08 0.19 -0.04 3.20 3.24 2jpiA4 HIS 69 HD2 -0.30 -0.05 -0.04 -0.04 6.97 6.54 2jpiA4 HIS 69 HE1 -0.23 0.00 0.00 -0.04 7.75 7.48 2jpiA4 MET 70 H -0.05 0.58 -0.26 -0.55 8.47 8.19 2jpiA4 MET 70 HA -0.19 0.06 0.57 -0.75 4.52 4.21 2jpiA4 MET 70 HB2 -0.05 -0.03 0.19 -0.04 2.15 2.22 2jpiA4 MET 70 HB3 -0.10 0.00 0.13 -0.04 2.03 2.02 2jpiA4 MET 70 HG2 -0.08 0.21 -0.11 -0.04 2.63 2.62 2jpiA4 MET 70 HG3 -0.09 0.04 0.03 -0.04 2.56 2.49 2jpiA4 MET 70 HE3 -0.22 -0.06 -0.07 -0.04 2.10 1.71 2jpiA4 GLN 71 H -0.04 0.63 0.15 -0.55 8.47 8.66 2jpiA4 GLN 71 HA -0.03 0.01 0.29 -0.75 4.36 3.87 2jpiA4 GLN 71 HB2 0.02 -0.03 -0.05 -0.04 2.15 2.04 2jpiA4 GLN 71 HB3 0.04 -0.05 0.02 -0.04 2.02 1.99 2jpiA4 GLN 71 HG2 0.03 -0.03 -0.12 -0.04 2.40 2.24 2jpiA4 GLN 71 HG3 -0.07 0.05 0.26 -0.04 2.39 2.59 2jpiA4 GLN 71 HE21 -0.73 -0.01 -0.11 -0.04 6.97 6.08 2jpiA4 GLN 71 HE22 -0.29 0.08 -0.20 -0.04 7.69 7.23 2jpiA4 ASN 72 H -0.12 0.59 -0.46 -0.55 8.53 8.00 2jpiA4 ASN 72 HA -0.16 0.05 0.57 -0.75 4.76 4.47 2jpiA4 ASN 72 HB2 -0.22 0.12 0.06 -0.04 2.88 2.80 2jpiA4 ASN 72 HB3 -0.13 0.03 -0.01 -0.04 2.79 2.63 2jpiA4 ASN 72 HD21 -0.12 -0.00 -0.30 -0.04 7.03 6.57 2jpiA4 ASN 72 HD22 -0.12 -0.00 -0.09 -0.04 7.74 7.49 2jpiA4 VAL 73 H -0.11 0.43 -0.13 -0.55 8.24 7.88 2jpiA4 VAL 73 HA -0.16 -0.01 0.34 -0.75 4.13 3.55 2jpiA4 VAL 73 HB -0.20 0.14 0.27 -0.04 2.12 2.29 2jpiA4 VAL 73 HG13 -0.22 -0.03 -0.14 -0.04 0.97 0.54 2jpiA4 VAL 73 HG23 -0.12 -0.04 0.11 -0.04 0.95 0.85 2jpiA4 VAL 74 H -0.23 0.38 -0.49 -0.55 8.24 7.35 2jpiA4 VAL 74 HA -0.72 0.04 0.45 -0.75 4.13 3.15 2jpiA4 VAL 74 HB -0.09 0.10 0.01 -0.04 2.12 2.11 2jpiA4 VAL 74 HG13 0.00 -0.02 -0.17 -0.04 0.97 0.74 2jpiA4 VAL 74 HG23 -0.08 0.02 -0.08 -0.04 0.95 0.77 2jpiA4 ALA 75 H -0.12 0.34 -0.15 -0.55 8.40 7.92 2jpiA4 ALA 75 HA -0.01 -0.04 0.25 -0.75 4.34 3.79 2jpiA4 ALA 75 HB3 -0.04 0.05 0.08 -0.04 1.41 1.46 2jpiA4 ASP 76 H -0.15 0.33 -0.87 -0.55 8.40 7.16 2jpiA4 ASP 76 HA 0.02 0.04 0.47 -0.75 4.63 4.40 2jpiA4 ASP 76 HB2 -0.04 -0.00 0.00 -0.04 2.71 2.63 2jpiA4 ASP 76 HB3 0.05 0.22 0.08 -0.04 2.70 3.01 2jpiA4 HIS 77 H -0.12 0.37 0.01 -0.55 8.41 8.12 2jpiA4 HIS 77 HA 0.04 0.02 0.42 -0.75 4.63 4.36 2jpiA4 HIS 77 HB2 0.06 0.04 0.10 -0.04 3.26 3.42 2jpiA4 HIS 77 HB3 0.06 -0.04 0.02 -0.04 3.20 3.20 2jpiA4 HIS 77 HD2 0.13 -0.04 -0.05 -0.04 6.97 6.97 2jpiA4 HIS 77 HE1 -0.13 -0.07 -0.01 -0.04 7.75 7.49 2jpiA4 LEU 78 H 0.08 0.51 -0.24 -0.55 8.37 8.17 2jpiA4 LEU 78 HA 0.07 0.02 0.29 -0.75 4.35 3.98 2jpiA4 LEU 78 HB2 0.05 0.13 -0.10 -0.04 1.64 1.68 2jpiA4 LEU 78 HB3 0.07 -0.05 -0.10 -0.04 1.64 1.53 2jpiA4 LEU 78 HG 0.06 0.06 -0.19 -0.04 1.64 1.54 2jpiA4 LEU 78 HD13 0.07 -0.01 -0.20 -0.04 0.93 0.74 2jpiA4 LEU 78 HD23 0.13 -0.01 -0.17 -0.04 0.89 0.80 2jpiA4 GLN 79 H 0.05 0.25 -0.70 -0.55 8.47 7.52 2jpiA4 GLN 79 HA 0.03 0.01 0.43 -0.75 4.36 4.08 2jpiA4 GLN 79 HB2 0.03 0.06 0.18 -0.04 2.15 2.38 2jpiA4 GLN 79 HB3 0.02 0.02 0.01 -0.04 2.02 2.03 2jpiA4 GLN 79 HG2 0.03 -0.00 0.06 -0.04 2.40 2.45 2jpiA4 GLN 79 HG3 0.03 -0.04 0.24 -0.04 2.39 2.58 2jpiA4 GLN 79 HE21 0.02 0.04 -0.02 -0.04 6.97 6.97 2jpiA4 GLN 79 HE22 0.02 -0.09 -0.03 -0.04 7.69 7.54 2jpiA4 ARG 80 H 0.02 0.32 0.03 -0.55 8.46 8.28 2jpiA4 ARG 80 HA -0.01 0.06 0.37 -0.75 4.34 4.01 2jpiA4 ARG 80 HB2 -0.04 -0.03 -0.00 -0.04 1.90 1.79 2jpiA4 ARG 80 HB3 0.01 -0.04 0.11 -0.04 1.80 1.83 2jpiA4 ARG 80 HG2 0.04 -0.02 0.08 -0.04 1.67 1.73 2jpiA4 ARG 80 HG3 -0.01 0.16 0.15 -0.04 1.67 1.93 2jpiA4 ARG 80 HD2 -0.13 0.00 -0.11 -0.04 3.22 2.94 2jpiA4 ARG 80 HD3 -0.07 -0.06 -0.02 -0.04 3.22 3.02 2jpiA4 MET 81 H -0.08 0.21 -0.56 -0.55 8.47 7.49 2jpiA4 MET 81 HA -0.23 0.05 0.54 -0.75 4.52 4.13 2jpiA4 MET 81 HB2 -1.00 -0.09 0.07 -0.04 2.15 1.09 2jpiA4 MET 81 HB3 -0.60 -0.03 0.02 -0.04 2.03 1.38 2jpiA4 MET 81 HG2 -0.07 -0.13 -0.08 -0.04 2.63 2.30 2jpiA4 MET 81 HG3 -0.05 0.06 0.00 -0.04 2.56 2.53 2jpiA4 MET 81 HE3 0.30 -0.04 -0.13 -0.04 2.10 2.19 2jpiA4 ALA 82 H -0.01 0.43 -0.44 -0.55 8.40 7.84 2jpiA4 ALA 82 HA 0.05 0.06 0.90 -0.75 4.34 4.60 2jpiA4 ALA 82 HB3 0.05 -0.05 0.14 -0.04 1.41 1.51 2jpiA4 ASN 83 H 0.03 -0.02 0.15 -0.55 8.53 8.15 2jpiA4 ASN 83 HA 0.02 0.08 0.35 -0.75 4.76 4.46 2jpiA4 ASN 83 HB2 0.03 0.02 0.19 -0.04 2.88 3.07 2jpiA4 ASN 83 HB3 0.02 -0.25 0.20 -0.04 2.79 2.72 2jpiA4 ASN 83 HD21 0.02 -0.18 0.16 -0.04 7.03 6.99 2jpiA4 ASN 83 HD22 0.02 0.04 0.06 -0.04 7.74 7.82 2jpiA4 SER 84 H 0.02 0.03 0.17 -0.55 8.46 8.13 2jpiA4 SER 84 HA 0.01 0.25 0.57 -0.75 4.49 4.57 2jpiA4 SER 84 HB2 0.01 -0.03 0.12 -0.04 3.95 4.02 2jpiA4 SER 84 HB3 0.01 -0.04 -0.02 -0.04 3.93 3.84 2jpiA4 GLU 85 H 0.02 -0.08 -0.11 -0.55 8.60 7.88 2jpiA4 GLU 85 HA 0.02 0.04 0.33 -0.75 4.29 3.93 2jpiA4 GLU 85 HB2 0.03 0.03 -0.06 -0.04 2.09 2.04 2jpiA4 GLU 85 HB3 0.02 -0.01 0.06 -0.04 1.99 2.03 2jpiA4 GLU 85 HG2 0.03 -0.02 -0.07 -0.04 2.34 2.23 2jpiA4 GLU 85 HG3 0.03 -0.04 -0.23 -0.04 2.34 2.07 2jpiA4 SER 86 H 0.02 0.08 0.06 -0.55 8.46 8.07 2jpiA4 SER 86 HA 0.02 0.16 0.41 -0.75 4.49 4.32 2jpiA4 SER 86 HB2 0.02 -0.08 0.16 -0.04 3.95 4.02 2jpiA4 SER 86 HB3 0.03 0.05 0.16 -0.04 3.93 4.12 2jpiA4 LEU 87 H 0.03 0.71 0.13 -0.55 8.37 8.70 2jpiA4 LEU 87 HA 0.04 -0.06 0.20 -0.75 4.35 3.78 2jpiA4 LEU 87 HB2 0.03 0.08 -0.10 -0.04 1.64 1.61 2jpiA4 LEU 87 HB3 0.05 -0.05 -0.12 -0.04 1.64 1.48 2jpiA4 LEU 87 HG 0.05 -0.08 -0.40 -0.04 1.64 1.16 2jpiA4 LEU 87 HD13 0.06 -0.01 -0.26 -0.04 0.93 0.68 2jpiA4 LEU 87 HD23 0.05 0.07 -0.14 -0.04 0.89 0.82 2jpiA4 GLU 88 H 0.05 0.06 -0.06 -0.55 8.60 8.10 2jpiA4 GLU 88 HA 0.06 0.12 0.47 -0.75 4.29 4.18 2jpiA4 GLU 88 HB2 0.05 -0.03 0.19 -0.04 2.09 2.25 2jpiA4 GLU 88 HB3 0.04 0.01 0.05 -0.04 1.99 2.05 2jpiA4 GLU 88 HG2 0.03 -0.00 0.00 -0.04 2.34 2.33 2jpiA4 GLU 88 HG3 0.04 0.06 -0.07 -0.04 2.34 2.32 2jpiA4 ILE 89 H 0.09 0.38 0.33 -0.55 8.25 8.50 2jpiA4 ILE 89 HA 0.10 0.17 0.86 -0.75 4.18 4.55 2jpiA4 ILE 89 HB 0.11 -0.06 -0.14 -0.04 1.89 1.76 2jpiA4 ILE 89 HG12 0.20 -0.09 -0.12 -0.04 1.49 1.44 2jpiA4 ILE 89 HG13 0.10 -0.04 -0.09 -0.04 1.21 1.13 2jpiA4 ILE 89 HG23 0.07 0.03 -0.52 -0.04 0.93 0.47 2jpiA4 ILE 89 HD13 0.08 0.02 0.10 -0.04 0.88 1.04 2jpiA4 ALA 90 H 0.09 0.25 0.15 -0.55 8.40 8.34 2jpiA4 ALA 90 HA 0.03 0.16 0.91 -0.75 4.34 4.68 2jpiA4 ALA 90 HB3 -0.03 0.00 0.12 -0.04 1.41 1.46 2jpiA4 TRP 91 H 0.05 0.23 0.16 -0.55 7.97 7.87 2jpiA4 TRP 91 HA 0.02 0.09 0.70 -0.75 4.62 4.67 2jpiA4 TRP 91 HB2 0.00 0.03 -0.08 -0.04 3.23 3.14 2jpiA4 TRP 91 HB3 0.00 0.04 -0.05 -0.04 3.23 3.18 2jpiA4 TRP 91 HD1 0.00 0.13 0.11 -0.04 7.22 7.42 2jpiA4 TRP 91 HE1 -0.01 0.01 0.03 -0.04 10.20 10.19 2jpiA4 TRP 91 HE3 -0.00 0.19 -0.47 -0.04 7.59 7.27 2jpiA4 TRP 91 HZ2 -0.01 -0.00 -0.01 -0.04 7.44 7.37 2jpiA4 TRP 91 HZ3 -0.02 0.00 -0.12 -0.04 7.13 6.95 2jpiA4 TRP 91 HH2 -0.02 -0.02 -0.03 -0.04 7.19 7.08 2jpiA4 GLN 92 H 0.16 0.12 0.12 -0.55 8.47 8.32 2jpiA4 GLN 92 HA -0.20 0.21 0.71 -0.75 4.36 4.34 2jpiA4 GLN 92 HB2 0.06 -0.28 0.26 -0.04 2.15 2.15 2jpiA4 GLN 92 HB3 -0.00 -0.01 0.13 -0.04 2.02 2.09 2jpiA4 GLN 92 HG2 -0.07 0.03 0.02 -0.04 2.40 2.33 2jpiA4 GLN 92 HG3 0.01 0.22 0.12 -0.04 2.39 2.69 2jpiA4 GLN 92 HE21 -0.01 -0.01 0.02 -0.04 6.97 6.93 2jpiA4 GLN 92 HE22 -0.04 0.01 0.03 -0.04 7.69 7.65 2jpiA4 PRO 93 HA 0.23 0.07 0.35 -0.51 4.44 4.58 2jpiA4 PRO 93 HB2 -0.00 0.11 0.11 -0.04 2.28 2.46 2jpiA4 PRO 93 HB3 0.01 0.03 0.14 -0.04 2.02 2.15 2jpiA4 PRO 93 HG2 -0.08 0.08 0.12 -0.04 2.03 2.11 2jpiA4 PRO 93 HG3 -0.14 0.05 0.13 -0.04 2.03 2.02 2jpiA4 PRO 93 HD2 -0.08 0.08 0.23 -0.04 3.68 3.86 2jpiA4 PRO 93 HD3 -0.27 0.21 0.26 -0.04 3.65 3.81 2jpiA4 ALA 94 H 0.06 0.10 -0.40 -0.55 8.40 7.61 2jpiA4 ALA 94 HA 0.10 0.19 -0.14 -0.75 4.34 3.74 2jpiA4 ALA 94 HB3 0.15 -0.02 -0.15 -0.04 1.41 1.35 2jpiA4 GLU 95 H 0.01 0.18 -0.59 -0.55 8.60 7.66 2jpiA4 GLU 95 HA 0.04 0.22 0.87 -0.75 4.29 4.66 2jpiA4 GLU 95 HB2 -0.21 -0.01 -0.15 -0.04 2.09 1.69 2jpiA4 GLU 95 HB3 -0.21 0.02 -0.09 -0.04 1.99 1.67 2jpiA4 GLU 95 HG2 -0.23 0.05 -0.02 -0.04 2.34 2.10 2jpiA4 GLU 95 HG3 -0.06 -0.14 0.04 -0.04 2.34 2.14 2jpiA4 SER 96 H -0.00 0.16 0.05 -0.55 8.46 8.12 2jpiA4 SER 96 HA -0.02 0.23 0.66 -0.75 4.49 4.61 2jpiA4 SER 96 HB2 -0.01 0.03 0.07 -0.04 3.95 4.00 2jpiA4 SER 96 HB3 -0.00 0.03 -0.02 -0.04 3.93 3.90