============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 4 1.000 4.365 36.125 8.428 -99.200 -91.000 TYR 10 0.840 3.983 27.180 4.802 -99.200 -91.000 TRP 26 1.040 -0.530 16.919 6.082 -99.200 -91.000 TRP6 26 1.020 0.889 16.609 7.953 -99.200 -91.000 HIS 32 0.900 6.185 6.178 6.281 -99.200 -91.000 HIS 34 0.900 -0.942 10.162 9.461 -99.200 -91.000 PHE 37 1.000 0.842 15.942 14.963 -99.200 -91.000 TYR 51 0.840 -0.772 22.085 0.010 -99.200 -91.000 TRP 63 1.040 5.803 18.375 11.461 -99.200 -91.000 TRP6 63 1.020 4.629 16.324 11.435 -99.200 -91.000 TYR 65 0.840 2.999 11.544 9.890 -99.200 -91.000 TYR 73 0.840 9.457 12.302 12.605 -99.200 -91.000 TYR 75 0.840 12.611 19.017 11.573 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 5hpgA1 ASP 0 HA 0.04 -0.10 0.24 -0.75 4.63 4.06 5hpgA1 ASP 0 HB2 0.01 0.00 0.09 -0.04 2.71 2.77 5hpgA1 ASP 0 HB3 0.03 0.02 0.15 -0.04 2.70 2.86 5hpgA1 CYS 1 H 0.04 0.19 0.19 -0.55 8.50 8.36 5hpgA1 CYS 1 HA -0.09 0.21 0.73 -0.75 4.58 4.67 5hpgA1 CYS 1 HB2 -0.16 0.11 -0.27 -0.04 2.97 2.61 5hpgA1 CYS 1 HB3 -0.08 0.05 -0.36 -0.04 2.97 2.54 5hpgA1 MET 2 H -0.21 0.71 0.15 -0.55 8.47 8.58 5hpgA1 MET 2 HA -0.10 0.17 1.03 -0.75 4.52 4.87 5hpgA1 MET 2 HB2 -0.01 -0.13 -0.04 -0.04 2.15 1.93 5hpgA1 MET 2 HB3 -0.20 0.02 -0.08 -0.04 2.03 1.73 5hpgA1 MET 2 HG2 -0.19 0.12 -0.32 -0.04 2.63 2.19 5hpgA1 MET 2 HG3 -0.10 -0.02 -0.51 -0.04 2.56 1.88 5hpgA1 MET 2 HE3 -0.07 0.07 -0.05 -0.04 2.10 2.00 5hpgA1 PHE 3 H 0.07 0.12 0.12 -0.55 8.34 8.10 5hpgA1 PHE 3 HA 0.01 0.19 0.91 -0.75 4.62 4.98 5hpgA1 PHE 3 HB2 0.02 -0.06 0.12 -0.04 3.15 3.18 5hpgA1 PHE 3 HB3 0.01 0.04 0.03 -0.04 3.06 3.10 5hpgA1 PHE 3 HD2 0.02 0.00 0.00 -0.04 7.28 7.27 5hpgA1 PHE 3 HE2 0.01 0.06 -0.06 -0.04 7.38 7.36 5hpgA1 PHE 3 HZ 0.01 0.02 -0.06 -0.04 7.32 7.26 5hpgA1 GLY 4 H 0.10 0.18 0.15 -0.55 8.43 8.32 5hpgA1 GLY 4 HA2 0.05 0.08 0.34 -0.51 4.01 3.97 5hpgA1 GLY 4 HA3 0.08 -0.02 0.40 -0.51 4.01 3.96 5hpgA1 ASN 5 H 0.05 0.10 0.21 -0.55 8.53 8.34 5hpgA1 ASN 5 HA 0.02 0.24 0.60 -0.75 4.76 4.86 5hpgA1 ASN 5 HB2 0.04 0.17 0.06 -0.04 2.88 3.10 5hpgA1 ASN 5 HB3 0.03 -0.00 0.05 -0.04 2.79 2.82 5hpgA1 ASN 5 HD21 0.04 -0.00 0.01 -0.04 7.03 7.03 5hpgA1 ASN 5 HD22 0.04 0.04 -0.08 -0.04 7.74 7.69 5hpgA1 GLY 6 H 0.07 0.34 -0.11 -0.55 8.43 8.18 5hpgA1 GLY 6 HA2 0.11 -0.06 0.27 -0.51 4.01 3.82 5hpgA1 GLY 6 HA3 0.04 0.15 0.16 -0.51 4.01 3.85 5hpgA1 LYS 7 H 0.07 0.03 -0.15 -0.55 8.42 7.81 5hpgA1 LYS 7 HA 0.05 0.33 0.62 -0.75 4.32 4.57 5hpgA1 LYS 7 HB2 0.06 -0.05 0.12 -0.04 1.87 1.96 5hpgA1 LYS 7 HB3 0.05 -0.07 0.11 -0.04 1.79 1.84 5hpgA1 LYS 7 HG2 0.03 0.00 -0.06 -0.04 1.46 1.40 5hpgA1 LYS 7 HG3 0.04 0.15 0.10 -0.04 1.46 1.71 5hpgA1 LYS 7 HD2 0.05 -0.05 -0.01 -0.04 1.69 1.64 5hpgA1 LYS 7 HD3 0.04 -0.04 -0.02 -0.04 1.68 1.61 5hpgA1 LYS 7 HE2 0.06 0.20 -0.12 -0.04 2.99 3.08 5hpgA1 LYS 7 HE3 0.06 0.01 -0.21 -0.04 2.99 2.81 5hpgA1 GLY 8 H 0.10 -0.07 -0.27 -0.55 8.43 7.64 5hpgA1 GLY 8 HA2 0.04 0.17 0.28 -0.51 4.01 3.99 5hpgA1 GLY 8 HA3 0.09 -0.07 0.19 -0.51 4.01 3.71 5hpgA1 TYR 9 H 0.19 0.09 -0.27 -0.55 8.29 7.76 5hpgA1 TYR 9 HA 0.00 -0.06 0.53 -0.75 4.56 4.28 5hpgA1 TYR 9 HB2 -0.01 -0.16 0.14 -0.04 3.06 2.98 5hpgA1 TYR 9 HB3 -0.02 0.20 0.17 -0.04 2.98 3.29 5hpgA1 TYR 9 HD2 -0.05 0.16 -0.06 -0.04 7.15 7.16 5hpgA1 TYR 9 HE2 -0.04 0.11 -0.14 -0.04 6.85 6.73 5hpgA1 ARG 10 H -0.42 0.05 0.19 -0.55 8.46 7.72 5hpgA1 ARG 10 HA -0.37 0.29 0.75 -0.75 4.34 4.25 5hpgA1 ARG 10 HB2 -0.17 -0.07 0.11 -0.04 1.90 1.73 5hpgA1 ARG 10 HB3 -0.18 -0.03 0.21 -0.04 1.80 1.77 5hpgA1 ARG 10 HG2 -0.10 0.16 -0.60 -0.04 1.67 1.09 5hpgA1 ARG 10 HG3 -0.08 -0.09 -0.04 -0.04 1.67 1.43 5hpgA1 ARG 10 HD2 -0.09 -0.12 0.05 -0.04 3.22 3.02 5hpgA1 ARG 10 HD3 -0.13 0.22 0.11 -0.04 3.22 3.38 5hpgA1 GLY 11 H -2.12 0.03 -0.01 -0.55 8.43 5.79 5hpgA1 GLY 11 HA2 -0.37 0.08 0.49 -0.51 4.01 3.70 5hpgA1 GLY 11 HA3 -0.51 -0.02 0.31 -0.51 4.01 3.28 5hpgA1 LYS 12 H -0.10 0.10 0.09 -0.55 8.42 7.96 5hpgA1 LYS 12 HA -0.88 0.31 0.83 -0.75 4.32 3.82 5hpgA1 LYS 12 HB2 -0.08 -0.02 0.06 -0.04 1.87 1.79 5hpgA1 LYS 12 HB3 -0.07 -0.01 0.15 -0.04 1.79 1.82 5hpgA1 LYS 12 HG2 -0.44 0.03 -0.35 -0.04 1.46 0.66 5hpgA1 LYS 12 HG3 -0.16 -0.02 -0.01 -0.04 1.46 1.24 5hpgA1 LYS 12 HD2 -0.03 -0.05 -0.01 -0.04 1.69 1.56 5hpgA1 LYS 12 HD3 -0.42 0.04 -0.04 -0.04 1.68 1.22 5hpgA1 LYS 12 HE2 -0.09 -0.04 -0.01 -0.04 2.99 2.81 5hpgA1 LYS 12 HE3 -0.03 -0.04 -0.02 -0.04 2.99 2.86 5hpgA1 ARG 13 H 0.20 0.07 -0.15 -0.55 8.46 8.02 5hpgA1 ARG 13 HA 0.10 0.06 0.57 -0.75 4.34 4.32 5hpgA1 ARG 13 HB2 0.15 0.02 0.01 -0.04 1.90 2.04 5hpgA1 ARG 13 HB3 0.07 0.01 -0.04 -0.04 1.80 1.80 5hpgA1 ARG 13 HG2 0.05 0.02 0.03 -0.04 1.67 1.73 5hpgA1 ARG 13 HG3 0.12 -0.12 -0.00 -0.04 1.67 1.63 5hpgA1 ARG 13 HD2 -0.08 -0.06 -0.06 -0.04 3.22 2.97 5hpgA1 ARG 13 HD3 -0.02 0.14 0.00 -0.04 3.22 3.31 5hpgA1 VAL 14 H 0.10 0.08 0.17 -0.55 8.24 8.03 5hpgA1 VAL 14 HA 0.13 0.28 0.78 -0.75 4.13 4.57 5hpgA1 VAL 14 HB 0.05 0.01 0.14 -0.04 2.12 2.29 5hpgA1 VAL 14 HG13 0.25 0.06 -0.39 -0.04 0.97 0.85 5hpgA1 VAL 14 HG23 0.07 -0.01 -0.04 -0.04 0.95 0.93 5hpgA1 THR 15 H 0.06 0.09 0.05 -0.55 8.28 7.92 5hpgA1 THR 15 HA 0.02 0.21 1.00 -0.75 4.39 4.87 5hpgA1 THR 15 HB 0.03 -0.03 0.02 -0.04 4.32 4.31 5hpgA1 THR 15 HG23 0.02 0.10 -0.19 -0.04 1.22 1.12 5hpgA1 THR 16 H 0.02 0.65 0.08 -0.55 8.28 8.48 5hpgA1 THR 16 HA 0.06 0.23 0.44 -0.75 4.39 4.36 5hpgA1 THR 16 HB 0.05 -0.01 -0.01 -0.04 4.32 4.31 5hpgA1 THR 16 HG23 0.02 0.05 -0.27 -0.04 1.22 0.98 5hpgA1 VAL 17 H 0.08 0.60 0.27 -0.55 8.24 8.64 5hpgA1 VAL 17 HA 0.04 0.09 0.12 -0.75 4.13 3.63 5hpgA1 VAL 17 HB 0.05 0.01 0.11 -0.04 2.12 2.25 5hpgA1 VAL 17 HG13 0.09 0.04 -0.20 -0.04 0.97 0.86 5hpgA1 VAL 17 HG23 0.11 0.01 0.03 -0.04 0.95 1.05 5hpgA1 THR 18 H 0.03 0.01 -0.45 -0.55 8.28 7.32 5hpgA1 THR 18 HA 0.02 0.22 0.58 -0.75 4.39 4.46 5hpgA1 THR 18 HB 0.01 0.04 0.06 -0.04 4.32 4.38 5hpgA1 THR 18 HG23 0.01 0.00 -0.05 -0.04 1.22 1.15 5hpgA1 GLY 19 H 0.02 0.37 -0.16 -0.55 8.43 8.11 5hpgA1 GLY 19 HA2 0.01 0.06 0.25 -0.51 4.01 3.83 5hpgA1 GLY 19 HA3 0.01 0.16 0.66 -0.51 4.01 4.33 5hpgA1 THR 20 H 0.01 -0.05 -0.21 -0.55 8.28 7.49 5hpgA1 THR 20 HA 0.01 0.16 0.66 -0.75 4.39 4.46 5hpgA1 THR 20 HB 0.01 -0.09 0.02 -0.04 4.32 4.21 5hpgA1 THR 20 HG23 0.01 0.08 -0.09 -0.04 1.22 1.18 5hpgA1 PRO 21 HA 0.00 0.14 0.55 -0.51 4.44 4.63 5hpgA1 PRO 21 HB2 -0.02 0.02 -0.02 -0.04 2.28 2.22 5hpgA1 PRO 21 HB3 -0.01 0.07 0.14 -0.04 2.02 2.18 5hpgA1 PRO 21 HG2 -0.00 0.01 0.08 -0.04 2.03 2.07 5hpgA1 PRO 21 HG3 0.00 0.06 0.09 -0.04 2.03 2.15 5hpgA1 PRO 21 HD2 -0.00 0.02 0.18 -0.04 3.68 3.84 5hpgA1 PRO 21 HD3 0.00 0.23 0.31 -0.04 3.65 4.16 5hpgA1 CYS 22 H -0.02 0.58 0.32 -0.55 8.50 8.83 5hpgA1 CYS 22 HA -0.08 0.10 0.54 -0.75 4.58 4.38 5hpgA1 CYS 22 HB2 -0.08 0.06 0.10 -0.04 2.97 3.01 5hpgA1 CYS 22 HB3 -0.25 0.10 -0.11 -0.04 2.97 2.67 5hpgA1 GLN 23 H -0.14 0.86 0.11 -0.55 8.47 8.76 5hpgA1 GLN 23 HA -0.09 -0.00 0.53 -0.75 4.36 4.05 5hpgA1 GLN 23 HB2 0.00 -0.00 -0.39 -0.04 2.15 1.72 5hpgA1 GLN 23 HB3 -0.06 -0.02 -0.24 -0.04 2.02 1.67 5hpgA1 GLN 23 HG2 -0.09 0.28 -0.20 -0.04 2.40 2.35 5hpgA1 GLN 23 HG3 -0.05 -0.05 0.05 -0.04 2.39 2.30 5hpgA1 GLN 23 HE21 0.05 0.47 -0.20 -0.04 6.97 7.25 5hpgA1 GLN 23 HE22 0.02 0.30 -0.23 -0.04 7.69 7.74 5hpgA1 ASP 24 H -0.10 0.06 0.10 -0.55 8.40 7.92 5hpgA1 ASP 24 HA -0.16 0.14 0.33 -0.75 4.63 4.19 5hpgA1 ASP 24 HB2 -0.03 -0.05 0.09 -0.04 2.71 2.69 5hpgA1 ASP 24 HB3 0.01 -0.10 -0.03 -0.04 2.70 2.54 5hpgA1 TRP 25 H 0.03 0.68 0.32 -0.55 7.97 8.46 5hpgA1 TRP 25 HA 0.10 0.11 0.39 -0.75 4.62 4.46 5hpgA1 TRP 25 HB2 0.03 0.02 -0.04 -0.04 3.23 3.20 5hpgA1 TRP 25 HB3 0.11 -0.06 -0.02 -0.04 3.23 3.22 5hpgA1 TRP 25 HD1 -0.07 0.02 -0.56 -0.04 7.22 6.56 5hpgA1 TRP 25 HE1 -0.10 0.68 -0.01 -0.04 10.20 10.73 5hpgA1 TRP 25 HE3 0.19 0.31 0.14 -0.04 7.59 8.19 5hpgA1 TRP 25 HZ2 -0.56 0.14 0.24 -0.04 7.44 7.21 5hpgA1 TRP 25 HZ3 -0.31 -0.06 0.02 -0.04 7.13 6.74 5hpgA1 TRP 25 HH2 -2.43 -0.04 -0.03 -0.04 7.19 4.64 5hpgA1 ALA 26 H 0.19 0.05 -0.17 -0.55 8.40 7.91 5hpgA1 ALA 26 HA 0.16 0.09 0.67 -0.75 4.34 4.51 5hpgA1 ALA 26 HB3 0.08 -0.02 0.07 -0.04 1.41 1.51 5hpgA1 ALA 27 H 0.10 0.40 -0.46 -0.55 8.40 7.90 5hpgA1 ALA 27 HA 0.03 -0.01 0.56 -0.75 4.34 4.17 5hpgA1 ALA 27 HB3 0.00 0.03 0.11 -0.04 1.41 1.52 5hpgA1 GLN 28 H 0.02 0.06 0.14 -0.55 8.47 8.15 5hpgA1 GLN 28 HA 0.07 0.36 0.71 -0.75 4.36 4.74 5hpgA1 GLN 28 HB2 -0.01 -0.04 0.08 -0.04 2.15 2.14 5hpgA1 GLN 28 HB3 -0.02 -0.08 0.17 -0.04 2.02 2.05 5hpgA1 GLN 28 HG2 -0.04 0.09 -0.29 -0.04 2.40 2.12 5hpgA1 GLN 28 HG3 -0.06 -0.06 -0.01 -0.04 2.39 2.22 5hpgA1 GLN 28 HE21 -0.77 0.28 0.11 -0.04 6.97 6.55 5hpgA1 GLN 28 HE22 -0.35 0.04 -0.09 -0.04 7.69 7.25 5hpgA1 GLU 29 H 0.00 0.25 -0.15 -0.55 8.60 8.16 5hpgA1 GLU 29 HA -0.05 0.15 0.33 -0.75 4.29 3.97 5hpgA1 GLU 29 HB2 -0.02 -0.09 -0.07 -0.04 2.09 1.87 5hpgA1 GLU 29 HB3 -0.05 0.04 -0.03 -0.04 1.99 1.91 5hpgA1 GLU 29 HG2 -0.02 0.08 -0.33 -0.04 2.34 2.03 5hpgA1 GLU 29 HG3 -0.02 -0.04 -0.08 -0.04 2.34 2.15 5hpgA1 PRO 30 HA -0.14 0.01 0.32 -0.51 4.44 4.13 5hpgA1 PRO 30 HB2 -0.47 0.07 -0.05 -0.04 2.28 1.79 5hpgA1 PRO 30 HB3 -0.18 -0.03 0.08 -0.04 2.02 1.85 5hpgA1 PRO 30 HG2 -0.50 0.21 -0.01 -0.04 2.03 1.69 5hpgA1 PRO 30 HG3 -0.17 0.12 0.07 -0.04 2.03 2.01 5hpgA1 PRO 30 HD2 -0.10 0.15 0.31 -0.04 3.68 3.99 5hpgA1 PRO 30 HD3 -0.10 0.05 0.14 -0.04 3.65 3.70 5hpgA1 HIS 31 H -0.13 0.22 -0.36 -0.55 8.41 7.59 5hpgA1 HIS 31 HA 0.01 0.17 0.91 -0.75 4.63 4.96 5hpgA1 HIS 31 HB2 -0.05 -0.01 -0.02 -0.04 3.26 3.15 5hpgA1 HIS 31 HB3 -0.00 0.08 -0.08 -0.04 3.20 3.15 5hpgA1 HIS 31 HD2 0.03 0.07 0.05 -0.04 6.97 7.07 5hpgA1 HIS 31 HE1 0.00 0.22 -0.24 -0.04 7.75 7.69 5hpgA1 ARG 32 H 0.07 0.07 0.13 -0.55 8.46 8.18 5hpgA1 ARG 32 HA 0.03 0.13 0.66 -0.75 4.34 4.41 5hpgA1 ARG 32 HB2 0.04 -0.04 0.11 -0.04 1.90 1.96 5hpgA1 ARG 32 HB3 0.02 -0.06 -0.15 -0.04 1.80 1.56 5hpgA1 ARG 32 HG2 0.00 -0.07 0.02 -0.04 1.67 1.58 5hpgA1 ARG 32 HG3 -0.01 0.01 0.09 -0.04 1.67 1.72 5hpgA1 ARG 32 HD2 0.01 0.33 0.05 -0.04 3.22 3.56 5hpgA1 ARG 32 HD3 0.01 -0.07 0.05 -0.04 3.22 3.17 5hpgA1 HIS 33 H -0.14 0.24 0.07 -0.55 8.41 8.04 5hpgA1 HIS 33 HA -0.03 -0.04 0.65 -0.75 4.63 4.45 5hpgA1 HIS 33 HB2 -0.21 -0.06 0.06 -0.04 3.26 3.01 5hpgA1 HIS 33 HB3 -0.64 0.10 -0.26 -0.04 3.20 2.36 5hpgA1 HIS 33 HD2 -0.22 0.11 -0.04 -0.04 6.97 6.78 5hpgA1 HIS 33 HE1 0.34 0.13 0.23 -0.04 7.75 8.40 5hpgA1 SER 34 H 0.07 0.13 0.09 -0.55 8.46 8.21 5hpgA1 SER 34 HA -0.04 0.15 0.68 -0.75 4.49 4.53 5hpgA1 SER 34 HB2 -0.00 0.00 0.08 -0.04 3.95 3.99 5hpgA1 SER 34 HB3 0.01 0.00 0.06 -0.04 3.93 3.96 5hpgA1 ILE 35 H 0.18 0.07 -0.14 -0.55 8.25 7.81 5hpgA1 ILE 35 HA -0.03 0.15 0.75 -0.75 4.18 4.29 5hpgA1 ILE 35 HB -0.48 -0.01 0.06 -0.04 1.89 1.41 5hpgA1 ILE 35 HG12 0.16 -0.09 -0.01 -0.04 1.49 1.51 5hpgA1 ILE 35 HG13 0.45 0.08 -0.14 -0.04 1.21 1.55 5hpgA1 ILE 35 HG23 -0.08 0.00 -0.12 -0.04 0.93 0.70 5hpgA1 ILE 35 HD13 0.10 0.01 -0.05 -0.04 0.88 0.90 5hpgA1 PHE 36 H -0.22 0.11 0.07 -0.55 8.34 7.75 5hpgA1 PHE 36 HA 0.20 0.02 0.28 -0.75 4.62 4.37 5hpgA1 PHE 36 HB2 0.87 0.13 -0.15 -0.04 3.15 3.95 5hpgA1 PHE 36 HB3 0.52 0.06 0.11 -0.04 3.06 3.71 5hpgA1 PHE 36 HD2 0.32 0.04 -0.11 -0.04 7.28 7.50 5hpgA1 PHE 36 HE2 0.10 0.02 -0.11 -0.04 7.38 7.35 5hpgA1 PHE 36 HZ 0.14 0.00 -0.06 -0.04 7.32 7.36 5hpgA1 THR 37 H 0.20 -0.07 -0.08 -0.55 8.28 7.79 5hpgA1 THR 37 HA 0.43 0.50 0.82 -0.75 4.39 5.39 5hpgA1 THR 37 HB 0.05 0.13 0.08 -0.04 4.32 4.55 5hpgA1 THR 37 HG23 -0.16 0.03 -0.24 -0.04 1.22 0.81 5hpgA1 PRO 38 HA 0.03 0.11 0.10 -0.51 4.44 4.17 5hpgA1 PRO 38 HB2 0.05 0.00 -0.02 -0.04 2.28 2.27 5hpgA1 PRO 38 HB3 0.05 0.13 0.07 -0.04 2.02 2.23 5hpgA1 PRO 38 HG2 0.10 0.00 0.06 -0.04 2.03 2.15 5hpgA1 PRO 38 HG3 0.16 0.11 0.01 -0.04 2.03 2.27 5hpgA1 PRO 38 HD2 0.14 0.12 0.16 -0.04 3.68 4.07 5hpgA1 PRO 38 HD3 0.32 0.32 -0.06 -0.04 3.65 4.19 5hpgA1 GLU 39 H 0.05 0.05 -0.44 -0.55 8.60 7.71 5hpgA1 GLU 39 HA 0.02 0.18 0.59 -0.75 4.29 4.32 5hpgA1 GLU 39 HB2 0.01 -0.02 -0.01 -0.04 2.09 2.03 5hpgA1 GLU 39 HB3 0.01 0.03 -0.03 -0.04 1.99 1.96 5hpgA1 GLU 39 HG2 0.01 0.01 -0.02 -0.04 2.34 2.30 5hpgA1 GLU 39 HG3 0.01 0.04 -0.06 -0.04 2.34 2.29 5hpgA1 THR 40 H 0.04 0.01 -0.17 -0.55 8.28 7.61 5hpgA1 THR 40 HA -0.00 0.12 0.54 -0.75 4.39 4.29 5hpgA1 THR 40 HB -0.04 0.02 0.10 -0.04 4.32 4.36 5hpgA1 THR 40 HG23 -0.01 0.04 0.02 -0.04 1.22 1.23 5hpgA1 ASN 41 H 0.05 0.51 -0.23 -0.55 8.53 8.32 5hpgA1 ASN 41 HA 0.02 0.20 0.83 -0.75 4.76 5.05 5hpgA1 ASN 41 HB2 0.09 0.05 0.07 -0.04 2.88 3.04 5hpgA1 ASN 41 HB3 0.05 -0.04 0.10 -0.04 2.79 2.86 5hpgA1 ASN 41 HD21 0.10 -0.02 -0.08 -0.04 7.03 7.00 5hpgA1 ASN 41 HD22 0.11 0.04 -0.02 -0.04 7.74 7.82 5hpgA1 PRO 42 HA -0.01 0.28 0.37 -0.51 4.44 4.57 5hpgA1 PRO 42 HB2 -0.00 -0.02 -0.07 -0.04 2.28 2.14 5hpgA1 PRO 42 HB3 0.00 0.05 0.13 -0.04 2.02 2.15 5hpgA1 PRO 42 HG2 0.00 -0.03 0.02 -0.04 2.03 1.98 5hpgA1 PRO 42 HG3 0.00 0.13 0.02 -0.04 2.03 2.14 5hpgA1 PRO 42 HD2 0.01 0.08 0.07 -0.04 3.68 3.79 5hpgA1 PRO 42 HD3 0.01 0.26 -0.88 -0.04 3.65 2.99 5hpgA1 ARG 43 H -0.01 0.10 -0.34 -0.55 8.46 7.66 5hpgA1 ARG 43 HA -0.02 0.24 0.76 -0.75 4.34 4.56 5hpgA1 ARG 43 HB2 -0.00 0.00 0.10 -0.04 1.90 1.95 5hpgA1 ARG 43 HB3 -0.01 0.02 0.18 -0.04 1.80 1.95 5hpgA1 ARG 43 HG2 -0.01 0.01 -0.01 -0.04 1.67 1.62 5hpgA1 ARG 43 HG3 -0.01 -0.01 -0.29 -0.04 1.67 1.33 5hpgA1 ALA 44 H -0.06 0.32 -0.23 -0.55 8.40 7.88 5hpgA1 ALA 44 HA -0.06 0.19 -0.25 -0.75 4.34 3.46 5hpgA1 ALA 44 HB3 -0.12 -0.00 0.01 -0.04 1.41 1.26 5hpgA1 GLY 45 H -0.09 0.07 -0.16 -0.55 8.43 7.70 5hpgA1 GLY 45 HA2 -0.07 -0.01 0.23 -0.51 4.01 3.66 5hpgA1 GLY 45 HA3 -0.10 0.16 0.35 -0.51 4.01 3.92 5hpgA1 LEU 46 H -0.22 0.04 -0.20 -0.55 8.37 7.44 5hpgA1 LEU 46 HA -0.95 0.22 0.45 -0.75 4.35 3.32 5hpgA1 LEU 46 HB2 -0.24 -0.02 -0.03 -0.04 1.64 1.31 5hpgA1 LEU 46 HB3 -0.21 -0.04 0.02 -0.04 1.64 1.37 5hpgA1 LEU 46 HG -2.06 0.08 -0.08 -0.04 1.64 -0.46 5hpgA1 LEU 46 HD13 -0.94 0.00 -0.26 -0.04 0.93 -0.31 5hpgA1 LEU 46 HD23 -0.16 -0.01 -0.25 -0.04 0.89 0.42 5hpgA1 GLU 47 H -0.01 0.67 -0.06 -0.55 8.60 8.66 5hpgA1 GLU 47 HA 0.06 0.07 0.79 -0.75 4.29 4.46 5hpgA1 LYS 48 H 0.04 0.12 0.16 -0.55 8.42 8.18 5hpgA1 LYS 48 HA -0.05 0.01 0.35 -0.75 4.32 3.87 5hpgA1 LYS 48 HB2 -0.79 0.26 -0.03 -0.04 1.87 1.26 5hpgA1 LYS 48 HB3 -0.31 0.00 0.15 -0.04 1.79 1.60 5hpgA1 LYS 48 HG2 -0.07 -0.01 0.03 -0.04 1.46 1.36 5hpgA1 LYS 48 HG3 -0.11 -0.01 -0.24 -0.04 1.46 1.06 5hpgA1 ASN 49 H -0.37 0.13 0.18 -0.55 8.53 7.93 5hpgA1 ASN 49 HA -0.20 0.20 0.61 -0.75 4.76 4.62 5hpgA1 ASN 49 HB2 -0.18 0.09 -0.43 -0.04 2.88 2.33 5hpgA1 ASN 49 HB3 -0.14 -0.15 -0.33 -0.04 2.79 2.13 5hpgA1 ASN 49 HD21 -0.03 -0.08 0.05 -0.04 7.03 6.94 5hpgA1 ASN 49 HD22 -0.06 0.40 0.07 -0.04 7.74 8.10 5hpgA1 TYR 50 H 0.13 0.38 0.01 -0.55 8.29 8.26 5hpgA1 TYR 50 HA 0.12 0.12 0.35 -0.75 4.56 4.40 5hpgA1 TYR 50 HB2 0.12 0.01 0.09 -0.04 3.06 3.24 5hpgA1 TYR 50 HB3 0.09 0.16 -0.05 -0.04 2.98 3.13 5hpgA1 TYR 50 HD2 0.04 0.06 -0.13 -0.04 7.15 7.08 5hpgA1 TYR 50 HE2 0.02 -0.03 -0.05 -0.04 6.85 6.75 5hpgA1 CYS 51 H 0.29 0.58 0.21 -0.55 8.50 9.03 5hpgA1 CYS 51 HA 0.16 0.15 0.32 -0.75 4.58 4.45 5hpgA1 CYS 51 HB2 0.20 -0.07 -0.05 -0.04 2.97 3.01 5hpgA1 CYS 51 HB3 0.08 -0.06 -0.26 -0.04 2.97 2.69 5hpgA1 ARG 52 H -0.03 0.63 0.44 -0.55 8.46 8.95 5hpgA1 ARG 52 HA 0.06 0.21 0.86 -0.75 4.34 4.72 5hpgA1 ARG 52 HB2 -0.65 -0.08 -0.00 -0.04 1.90 1.13 5hpgA1 ARG 52 HB3 -0.35 -0.01 -0.03 -0.04 1.80 1.38 5hpgA1 ARG 52 HG2 0.06 0.11 -0.57 -0.04 1.67 1.22 5hpgA1 ARG 52 HG3 -0.44 -0.08 -0.21 -0.04 1.67 0.90 5hpgA1 ARG 52 HD2 -0.13 0.11 0.09 -0.04 3.22 3.25 5hpgA1 ARG 52 HD3 0.03 0.06 0.09 -0.04 3.22 3.36 5hpgA1 ASN 53 H -0.04 0.39 0.06 -0.55 8.53 8.39 5hpgA1 ASN 53 HA 0.08 0.14 0.86 -0.75 4.76 5.08 5hpgA1 ASN 53 HB2 0.10 0.04 -0.33 -0.04 2.88 2.65 5hpgA1 ASN 53 HB3 0.07 0.04 -0.20 -0.04 2.79 2.66 5hpgA1 ASN 53 HD21 0.11 0.30 -0.11 -0.04 7.03 7.29 5hpgA1 ASN 53 HD22 0.09 0.63 -0.09 -0.04 7.74 8.33 5hpgA1 PRO 54 HA -0.03 0.19 0.41 -0.51 4.44 4.49 5hpgA1 PRO 54 HB2 0.22 -0.02 -0.06 -0.04 2.28 2.39 5hpgA1 PRO 54 HB3 -0.17 0.07 0.04 -0.04 2.02 1.92 5hpgA1 PRO 54 HG2 -0.41 -0.07 0.02 -0.04 2.03 1.52 5hpgA1 PRO 54 HG3 -0.67 0.09 -0.02 -0.04 2.03 1.38 5hpgA1 PRO 54 HD2 -0.39 0.24 -0.03 -0.04 3.68 3.46 5hpgA1 PRO 54 HD3 -0.58 0.17 -0.30 -0.04 3.65 2.90 5hpgA1 ASP 55 H 0.15 0.07 -0.25 -0.55 8.40 7.83 5hpgA1 ASP 55 HA 0.15 0.28 0.76 -0.75 4.63 5.07 5hpgA1 ASP 55 HB2 0.27 -0.03 0.03 -0.04 2.71 2.93 5hpgA1 ASP 55 HB3 0.17 -0.00 0.08 -0.04 2.70 2.91 5hpgA1 GLY 56 H 0.09 0.47 -0.36 -0.55 8.43 8.09 5hpgA1 GLY 56 HA2 0.08 0.04 0.20 -0.51 4.01 3.82 5hpgA1 GLY 56 HA3 0.06 0.03 0.53 -0.51 4.01 4.13 5hpgA1 ASP 57 H 0.13 -0.02 -0.29 -0.55 8.40 7.66 5hpgA1 ASP 57 HA 0.04 0.06 0.36 -0.75 4.63 4.33 5hpgA1 ASP 57 HB2 -0.04 0.03 0.02 -0.04 2.71 2.69 5hpgA1 ASP 57 HB3 0.13 0.03 0.03 -0.04 2.70 2.85 5hpgA1 VAL 58 H 0.02 0.13 0.14 -0.55 8.24 7.98 5hpgA1 VAL 58 HA 0.02 0.11 0.41 -0.75 4.13 3.91 5hpgA1 VAL 58 HB 0.01 0.01 0.14 -0.04 2.12 2.24 5hpgA1 VAL 58 HG13 -0.01 -0.00 -0.07 -0.04 0.97 0.85 5hpgA1 VAL 58 HG23 -0.01 0.01 0.03 -0.04 0.95 0.94 5hpgA1 GLY 59 H 0.05 -0.03 -0.35 -0.55 8.43 7.55 5hpgA1 GLY 59 HA2 -0.20 0.07 0.54 -0.51 4.01 3.92 5hpgA1 GLY 59 HA3 -0.15 -0.04 0.23 -0.51 4.01 3.54 5hpgA1 GLY 60 H 0.09 0.30 -0.36 -0.55 8.43 7.92 5hpgA1 GLY 60 HA2 0.07 0.32 0.27 -0.51 4.01 4.16 5hpgA1 GLY 60 HA3 0.04 0.13 0.59 -0.51 4.01 4.25 5hpgA1 PRO 61 HA 0.08 0.08 -0.07 -0.51 4.44 4.03 5hpgA1 PRO 61 HB2 -0.04 -0.01 -0.12 -0.04 2.28 2.06 5hpgA1 PRO 61 HB3 0.03 0.08 -0.39 -0.04 2.02 1.70 5hpgA1 PRO 61 HG2 -0.33 -0.03 -0.04 -0.04 2.03 1.59 5hpgA1 PRO 61 HG3 -0.00 0.09 -0.02 -0.04 2.03 2.06 5hpgA1 PRO 61 HD2 -0.04 0.13 0.16 -0.04 3.68 3.88 5hpgA1 PRO 61 HD3 -0.00 0.21 0.04 -0.04 3.65 3.86 5hpgA1 TRP 62 H -0.25 0.69 0.32 -0.55 7.97 8.17 5hpgA1 TRP 62 HA 0.03 0.00 0.70 -0.75 4.62 4.60 5hpgA1 TRP 62 HB2 -0.20 -0.01 -0.03 -0.04 3.23 2.95 5hpgA1 TRP 62 HB3 -0.08 0.02 -0.21 -0.04 3.23 2.92 5hpgA1 TRP 62 HD1 -0.02 0.21 0.03 -0.04 7.22 7.39 5hpgA1 TRP 62 HE1 -0.28 -0.23 0.02 -0.04 10.20 9.67 5hpgA1 TRP 62 HE3 -0.36 0.04 -0.19 -0.04 7.59 7.04 5hpgA1 TRP 62 HZ2 -1.53 -0.09 -0.05 -0.04 7.44 5.72 5hpgA1 TRP 62 HZ3 -1.38 0.03 -0.19 -0.04 7.13 5.55 5hpgA1 TRP 62 HH2 -0.24 0.02 -0.08 -0.04 7.19 6.85 5hpgA1 CYS 63 H 0.28 0.57 0.32 -0.55 8.50 9.11 5hpgA1 CYS 63 HA -0.84 0.08 0.48 -0.75 4.58 3.55 5hpgA1 CYS 63 HB2 -0.62 0.12 0.05 -0.04 2.97 2.48 5hpgA1 CYS 63 HB3 -0.16 0.12 -0.20 -0.04 2.97 2.68 5hpgA1 TYR 64 H -0.77 0.20 0.17 -0.55 8.29 7.34 5hpgA1 TYR 64 HA 0.05 0.18 0.77 -0.75 4.56 4.81 5hpgA1 TYR 64 HB2 -0.38 0.01 0.07 -0.04 3.06 2.71 5hpgA1 TYR 64 HB3 -0.05 0.12 0.11 -0.04 2.98 3.12 5hpgA1 TYR 64 HD2 -0.32 0.10 0.01 -0.04 7.15 6.91 5hpgA1 TYR 64 HE2 0.38 0.01 -0.02 -0.04 6.85 7.18 5hpgA1 THR 65 H 0.09 0.58 0.20 -0.55 8.28 8.60 5hpgA1 THR 65 HA 0.00 0.18 0.83 -0.75 4.39 4.64 5hpgA1 THR 65 HB 0.02 0.02 -0.06 -0.04 4.32 4.26 5hpgA1 THR 65 HG23 -0.02 0.02 -0.38 -0.04 1.22 0.80 5hpgA1 THR 66 H 0.01 0.60 0.07 -0.55 8.28 8.41 5hpgA1 THR 66 HA -0.01 0.14 0.59 -0.75 4.39 4.35 5hpgA1 THR 66 HB -0.03 -0.05 0.08 -0.04 4.32 4.28 5hpgA1 THR 66 HG23 -0.03 0.02 -0.26 -0.04 1.22 0.90 5hpgA1 ASN 67 H 0.07 0.03 -0.31 -0.55 8.53 7.77 5hpgA1 ASN 67 HA 0.02 0.08 0.51 -0.75 4.76 4.62 5hpgA1 ASN 67 HB2 0.02 -0.01 0.05 -0.04 2.88 2.90 5hpgA1 ASN 67 HB3 0.05 0.08 0.04 -0.04 2.79 2.92 5hpgA1 ASN 67 HD21 -0.00 0.01 -0.07 -0.04 7.03 6.93 5hpgA1 ASN 67 HD22 -0.00 0.01 -0.06 -0.04 7.74 7.65 5hpgA1 PRO 68 HA -0.06 0.14 0.20 -0.51 4.44 4.20 5hpgA1 PRO 68 HB2 0.00 0.01 -0.01 -0.04 2.28 2.24 5hpgA1 PRO 68 HB3 -0.04 0.04 0.10 -0.04 2.02 2.07 5hpgA1 PRO 68 HG2 0.00 -0.03 0.09 -0.04 2.03 2.06 5hpgA1 PRO 68 HG3 -0.02 0.04 0.10 -0.04 2.03 2.12 5hpgA1 PRO 68 HD2 0.01 -0.00 0.24 -0.04 3.68 3.89 5hpgA1 PRO 68 HD3 -0.01 0.31 0.30 -0.04 3.65 4.21 5hpgA1 ARG 69 H 0.05 0.04 -0.31 -0.55 8.46 7.68 5hpgA1 ARG 69 HA 0.05 0.19 0.51 -0.75 4.34 4.34 5hpgA1 ARG 69 HB2 0.01 -0.02 0.01 -0.04 1.90 1.86 5hpgA1 ARG 69 HB3 -0.00 -0.00 0.11 -0.04 1.80 1.87 5hpgA1 ARG 69 HG2 0.02 -0.04 -0.11 -0.04 1.67 1.50 5hpgA1 ARG 69 HG3 0.01 -0.00 -0.01 -0.04 1.67 1.62 5hpgA1 ARG 69 HD2 0.00 -0.01 0.02 -0.04 3.22 3.19 5hpgA1 ARG 69 HD3 0.02 0.06 -0.03 -0.04 3.22 3.23 5hpgA1 LYS 70 H 0.08 0.53 -0.48 -0.55 8.42 8.01 5hpgA1 LYS 70 HA -0.14 0.05 0.81 -0.75 4.32 4.29 5hpgA1 LYS 70 HB2 -0.06 0.00 -0.24 -0.04 1.87 1.53 5hpgA1 LYS 70 HB3 -0.04 -0.06 -0.02 -0.04 1.79 1.64 5hpgA1 LYS 70 HG2 -0.14 0.03 -0.18 -0.04 1.46 1.13 5hpgA1 LYS 70 HG3 -0.23 -0.02 0.04 -0.04 1.46 1.21 5hpgA1 LYS 70 HD2 -0.08 -0.01 -0.03 -0.04 1.69 1.53 5hpgA1 LYS 70 HD3 -0.06 -0.07 -0.05 -0.04 1.68 1.46 5hpgA1 LYS 70 HE2 -0.18 0.23 0.10 -0.04 2.99 3.10 5hpgA1 LYS 70 HE3 -0.16 -0.02 0.04 -0.04 2.99 2.81 5hpgA1 LEU 71 H -0.28 0.11 0.11 -0.55 8.37 7.76 5hpgA1 LEU 71 HA -0.93 0.15 0.39 -0.75 4.35 3.21 5hpgA1 LEU 71 HB2 -0.18 0.02 0.10 -0.04 1.64 1.54 5hpgA1 LEU 71 HB3 -0.24 -0.06 0.15 -0.04 1.64 1.45 5hpgA1 LEU 71 HG 0.41 -0.01 -0.16 -0.04 1.64 1.83 5hpgA1 LEU 71 HD13 -0.04 0.03 0.03 -0.04 0.93 0.91 5hpgA1 LEU 71 HD23 0.25 -0.02 -0.01 -0.04 0.89 1.07 5hpgA1 TYR 72 H -0.53 0.16 0.04 -0.55 8.29 7.41 5hpgA1 TYR 72 HA -0.08 0.24 0.97 -0.75 4.56 4.93 5hpgA1 TYR 72 HB2 -0.17 0.04 -0.05 -0.04 3.06 2.83 5hpgA1 TYR 72 HB3 -0.28 0.04 -0.30 -0.04 2.98 2.40 5hpgA1 TYR 72 HD2 -0.26 0.02 -0.31 -0.04 7.15 6.56 5hpgA1 TYR 72 HE2 -0.22 -0.01 -0.06 -0.04 6.85 6.52 5hpgA1 ASP 73 H 0.15 0.66 0.32 -0.55 8.40 8.99 5hpgA1 ASP 73 HA -0.12 0.04 0.41 -0.75 4.63 4.21 5hpgA1 ASP 73 HB2 -0.04 0.05 -0.39 -0.04 2.71 2.29 5hpgA1 ASP 73 HB3 0.02 -0.00 -0.07 -0.04 2.70 2.61 5hpgA1 TYR 74 H -0.07 0.09 0.17 -0.55 8.29 7.92 5hpgA1 TYR 74 HA 0.21 0.21 0.69 -0.75 4.56 4.92 5hpgA1 TYR 74 HB2 0.05 -0.14 0.04 -0.04 3.06 2.97 5hpgA1 TYR 74 HB3 0.06 0.28 0.07 -0.04 2.98 3.35 5hpgA1 TYR 74 HD2 0.08 0.12 -0.10 -0.04 7.15 7.20 5hpgA1 TYR 74 HE2 -0.02 -0.06 -0.06 -0.04 6.85 6.67 5hpgA1 CYS 75 H 0.22 0.72 0.19 -0.55 8.50 9.08 5hpgA1 CYS 75 HA 0.08 0.08 0.93 -0.75 4.58 4.92 5hpgA1 CYS 75 HB2 0.04 -0.00 -0.36 -0.04 2.97 2.61 5hpgA1 CYS 75 HB3 0.04 0.03 -0.30 -0.04 2.97 2.70 5hpgA1 ASP 76 H 0.02 0.22 -0.00 -0.55 8.40 8.10 5hpgA1 ASP 76 HA -0.02 0.11 0.15 -0.75 4.63 4.12 5hpgA1 ASP 76 HB2 0.01 -0.03 -0.02 -0.04 2.71 2.63 5hpgA1 ASP 76 HB3 -0.00 0.01 0.13 -0.04 2.70 2.80 5hpgA1 VAL 77 H -0.09 0.33 0.23 -0.55 8.24 8.16 5hpgA1 VAL 77 HA -0.14 0.19 0.75 -0.75 4.13 4.18 5hpgA1 VAL 77 HB -0.32 0.00 0.10 -0.04 2.12 1.87 5hpgA1 VAL 77 HG13 -0.72 0.01 -0.15 -0.04 0.97 0.07 5hpgA1 VAL 77 HG23 -0.34 0.03 -0.21 -0.04 0.95 0.38 5hpgA1 PRO 78 HA -0.07 0.01 0.55 -0.51 4.44 4.42 5hpgA1 PRO 78 HB2 -0.06 0.14 -0.16 -0.04 2.28 2.16 5hpgA1 PRO 78 HB3 -0.05 -0.02 0.05 -0.04 2.02 1.96 5hpgA1 PRO 78 HG2 -0.06 0.12 0.06 -0.04 2.03 2.12 5hpgA1 PRO 78 HG3 -0.04 0.01 0.07 -0.04 2.03 2.03 5hpgA1 PRO 78 HD2 -0.09 0.18 0.31 -0.04 3.68 4.04 5hpgA1 PRO 78 HD3 -0.06 0.24 0.26 -0.04 3.65 4.05 5hpgA1 GLN 79 H -0.07 0.07 0.16 -0.55 8.47 8.08 5hpgA1 GLN 79 HA -0.13 0.23 0.51 -0.75 4.36 4.22 5hpgA1 GLN 79 HB2 -0.05 -0.01 0.16 -0.04 2.15 2.21 5hpgA1 GLN 79 HB3 -0.04 -0.04 0.11 -0.04 2.02 2.01 5hpgA1 GLN 79 HG2 -0.01 -0.06 0.06 -0.04 2.40 2.35 5hpgA1 GLN 79 HG3 -0.02 0.16 0.06 -0.04 2.39 2.55 5hpgA1 GLN 79 HE21 -0.02 0.39 -0.02 -0.04 6.97 7.27 5hpgA1 GLN 79 HE22 -0.05 -0.03 0.01 -0.04 7.69 7.58 5hpgA1 CYS 80 H -0.31 0.50 0.21 -0.55 8.50 8.36 5hpgA1 CYS 80 HA -0.13 0.01 0.54 -0.75 4.58 4.24 5hpgA1 CYS 80 HB2 -0.39 -0.05 -0.02 -0.04 2.97 2.46 5hpgA1 CYS 80 HB3 -0.12 0.04 -0.05 -0.04 2.97 2.80 5hpgA1 ALA 81 H -0.03 0.05 0.08 -0.55 8.40 7.96 5hpgA1 ALA 81 HA -0.01 -0.03 0.33 -0.75 4.34 3.88 5hpgA1 ALA 81 HB3 0.00 0.00 0.10 -0.04 1.41 1.47 5hpgA1 ALA 82 H 0.01 0.02 0.14 -0.55 8.40 8.03 5hpgA1 ALA 82 HA 0.05 0.10 0.58 -0.75 4.34 4.32 5hpgA1 ALA 82 HB3 0.02 -0.01 0.14 -0.04 1.41 1.52 5hpgA1 PRO 83 HA 0.03 0.15 0.35 -0.51 4.44 4.46 5hpgA1 PRO 83 HB2 0.02 0.00 0.05 -0.04 2.28 2.31 5hpgA1 PRO 83 HB3 0.03 0.04 0.05 -0.04 2.02 2.11 5hpgA1 PRO 83 HG2 0.02 0.01 0.06 -0.04 2.03 2.08 5hpgA1 PRO 83 HG3 0.04 0.04 0.06 -0.04 2.03 2.13 5hpgA1 PRO 83 HD2 0.03 0.05 0.16 -0.04 3.68 3.88 5hpgA1 PRO 83 HD3 0.06 0.19 0.19 -0.04 3.65 4.04