============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 4 0.840 -0.132 24.981 -6.612 -99.200 -91.000 PHE 10 1.000 -14.787 25.698 3.625 -99.200 -91.000 PHE 11 1.000 -7.601 22.008 6.102 -99.200 -91.000 HIS 14 0.900 -20.021 20.202 13.094 -99.200 -91.000 HIS 22 0.900 -9.822 6.696 -1.483 -99.200 -91.000 TRP 54 1.040 -13.823 11.090 11.734 -99.200 -91.000 TRP6 54 1.020 -13.146 9.893 9.807 -99.200 -91.000 TYR 58 0.840 -9.197 5.350 8.868 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hp3A1 SER 4 HB2 0.12 0.02 0.08 -0.04 3.95 4.12 3hp3A1 SER 4 HB3 0.13 0.34 0.13 -0.04 3.93 4.50 3hp3A1 LEU 5 H 0.02 0.24 -0.02 -0.55 8.37 8.06 3hp3A1 LEU 5 HA 0.01 0.05 0.35 -0.75 4.35 4.01 3hp3A1 LEU 5 HB2 0.02 0.45 0.71 -0.04 1.64 2.78 3hp3A1 LEU 5 HB3 0.02 0.00 0.06 -0.04 1.64 1.68 3hp3A1 LEU 5 HG 0.01 -0.05 -0.13 -0.04 1.64 1.42 3hp3A1 LEU 5 HD13 0.01 0.01 0.00 -0.04 0.93 0.91 3hp3A1 LEU 5 HD23 0.01 -0.00 0.02 -0.04 0.89 0.88 3hp3A1 SER 6 H 0.05 0.24 -0.41 -0.55 8.46 7.79 3hp3A1 SER 6 HA 0.03 0.19 0.75 -0.75 4.49 4.71 3hp3A1 SER 6 HB2 0.05 0.02 0.04 -0.04 3.95 4.02 3hp3A1 SER 6 HB3 0.04 0.01 0.04 -0.04 3.93 3.97 3hp3A1 TYR 7 H 0.14 -0.02 -0.10 -0.55 8.29 7.77 3hp3A1 TYR 7 HA 0.00 0.21 0.66 -0.75 4.56 4.68 3hp3A1 TYR 7 HB2 0.00 0.00 -0.05 -0.04 3.06 2.98 3hp3A1 TYR 7 HB3 0.00 -0.07 0.04 -0.04 2.98 2.91 3hp3A1 TYR 7 HD2 0.00 -0.04 -0.09 -0.04 7.15 6.98 3hp3A1 TYR 7 HE2 0.01 0.05 -0.11 -0.04 6.85 6.76 3hp3A1 ARG 8 H -0.50 0.35 0.16 -0.55 8.46 7.91 3hp3A1 ARG 8 HA -0.36 0.07 0.50 -0.75 4.34 3.80 3hp3A1 ARG 8 HB2 -0.14 -0.01 0.06 -0.04 1.90 1.77 3hp3A1 ARG 8 HB3 -0.12 0.00 -0.25 -0.04 1.80 1.38 3hp3A1 ARG 8 HG2 -0.18 -0.06 -0.21 -0.04 1.67 1.18 3hp3A1 ARG 8 HG3 -0.11 0.16 -0.24 -0.04 1.67 1.43 3hp3A1 ARG 8 HD2 -0.05 -0.02 -0.11 -0.04 3.22 3.00 3hp3A1 ARG 8 HD3 -0.06 0.02 -0.21 -0.04 3.22 2.93 3hp3A1 CYS 9 H -0.21 0.11 0.08 -0.55 8.50 7.93 3hp3A1 CYS 9 HA -0.17 0.13 0.47 -0.75 4.58 4.25 3hp3A1 CYS 9 HB2 -0.07 0.04 0.10 -0.04 2.97 3.01 3hp3A1 CYS 9 HB3 -0.02 -0.03 0.06 -0.04 2.97 2.94 3hp3A1 PRO 10 HA -0.05 0.11 0.33 -0.51 4.44 4.33 3hp3A1 PRO 10 HB2 -0.00 -0.01 -0.07 -0.04 2.28 2.15 3hp3A1 PRO 10 HB3 -0.00 0.04 0.07 -0.04 2.02 2.09 3hp3A1 PRO 10 HG2 0.02 0.00 0.02 -0.04 2.03 2.04 3hp3A1 PRO 10 HG3 0.03 0.02 0.03 -0.04 2.03 2.07 3hp3A1 PRO 10 HD2 0.00 0.08 0.20 -0.04 3.68 3.92 3hp3A1 PRO 10 HD3 -0.02 0.22 0.19 -0.04 3.65 3.99 3hp3A1 CYS 11 H 0.01 0.11 -0.34 -0.55 8.50 7.72 3hp3A1 CYS 11 HA -0.05 0.10 0.85 -0.75 4.58 4.72 3hp3A1 CYS 11 HB2 0.18 0.01 0.03 -0.04 2.97 3.15 3hp3A1 CYS 11 HB3 0.18 0.09 -0.07 -0.04 2.97 3.12 3hp3A1 ARG 12 H -0.16 0.15 0.16 -0.55 8.46 8.05 3hp3A1 ARG 12 HA -0.03 0.12 0.52 -0.75 4.34 4.20 3hp3A1 ARG 12 HB2 -0.17 -0.05 0.13 -0.04 1.90 1.77 3hp3A1 ARG 12 HB3 0.18 -0.01 -0.04 -0.04 1.80 1.90 3hp3A1 ARG 12 HG2 0.01 0.02 0.02 -0.04 1.67 1.68 3hp3A1 ARG 12 HG3 -0.04 0.05 0.00 -0.04 1.67 1.64 3hp3A1 ARG 12 HD2 0.08 -0.03 0.01 -0.04 3.22 3.24 3hp3A1 ARG 12 HD3 0.08 -0.01 0.00 -0.04 3.22 3.25 3hp3A1 PHE 13 H -0.39 0.21 0.08 -0.55 8.34 7.68 3hp3A1 PHE 13 HA -0.33 0.13 0.32 -0.75 4.62 3.98 3hp3A1 PHE 13 HB2 -0.09 -0.05 0.14 -0.04 3.15 3.11 3hp3A1 PHE 13 HB3 -0.09 0.17 0.00 -0.04 3.06 3.10 3hp3A1 PHE 13 HD2 0.00 0.09 -0.34 -0.04 7.28 6.99 3hp3A1 PHE 13 HE2 0.02 -0.01 -0.09 -0.04 7.38 7.26 3hp3A1 PHE 13 HZ 0.02 0.01 -0.04 -0.04 7.32 7.27 3hp3A1 PHE 14 H 0.14 0.19 0.12 -0.55 8.34 8.24 3hp3A1 PHE 14 HA -0.01 0.28 0.85 -0.75 4.62 4.99 3hp3A1 PHE 14 HB2 0.06 -0.05 -0.01 -0.04 3.15 3.11 3hp3A1 PHE 14 HB3 0.02 -0.03 -0.43 -0.04 3.06 2.58 3hp3A1 PHE 14 HD2 -0.01 0.02 -0.18 -0.04 7.28 7.07 3hp3A1 PHE 14 HE2 -0.02 -0.02 -0.06 -0.04 7.38 7.25 3hp3A1 PHE 14 HZ -0.01 0.12 -0.05 -0.04 7.32 7.35 3hp3A1 GLU 15 H 0.17 0.84 0.42 -0.55 8.60 9.49 3hp3A1 GLU 15 HA 0.28 0.14 0.77 -0.75 4.29 4.72 3hp3A1 GLU 15 HB2 0.12 0.01 0.09 -0.04 2.09 2.27 3hp3A1 GLU 15 HB3 0.18 -0.08 0.04 -0.04 1.99 2.09 3hp3A1 GLU 15 HG2 0.36 0.01 -0.13 -0.04 2.34 2.54 3hp3A1 GLU 15 HG3 0.03 0.16 0.08 -0.04 2.34 2.57 3hp3A1 SER 16 H 0.18 0.18 0.21 -0.55 8.46 8.49 3hp3A1 SER 16 HA 0.06 0.19 1.02 -0.75 4.49 5.00 3hp3A1 SER 16 HB2 -0.05 0.01 0.14 -0.04 3.95 4.01 3hp3A1 SER 16 HB3 0.07 0.02 -0.04 -0.04 3.93 3.94 3hp3A1 HIS 17 H 0.21 0.07 -0.02 -0.55 8.41 8.13 3hp3A1 HIS 17 HA 0.08 0.29 0.97 -0.75 4.63 5.23 3hp3A1 HIS 17 HB2 0.06 -0.02 0.12 -0.04 3.26 3.38 3hp3A1 HIS 17 HB3 0.05 0.04 0.21 -0.04 3.20 3.45 3hp3A1 HIS 17 HD2 0.05 -0.08 -0.07 -0.04 6.97 6.83 3hp3A1 HIS 17 HE1 0.03 0.02 -0.01 -0.04 7.75 7.74 3hp3A1 VAL 18 H 0.16 0.20 -0.45 -0.55 8.24 7.59 3hp3A1 VAL 18 HA 0.10 0.16 0.75 -0.75 4.13 4.39 3hp3A1 VAL 18 HB 0.24 -0.00 -0.06 -0.04 2.12 2.25 3hp3A1 VAL 18 HG13 0.12 0.03 -0.21 -0.04 0.97 0.87 3hp3A1 VAL 18 HG23 0.12 -0.02 -0.23 -0.04 0.95 0.78 3hp3A1 ALA 19 H -0.02 0.20 0.11 -0.55 8.40 8.14 3hp3A1 ALA 19 HA -0.30 0.15 0.77 -0.75 4.34 4.20 3hp3A1 ALA 19 HB3 -0.15 0.03 0.05 -0.04 1.41 1.29 3hp3A1 ARG 20 H -1.46 0.17 0.12 -0.55 8.46 6.74 3hp3A1 ARG 20 HA -1.80 0.10 0.34 -0.75 4.34 2.23 3hp3A1 ARG 20 HB2 -2.07 0.01 0.07 -0.04 1.90 -0.13 3hp3A1 ARG 20 HB3 -0.82 -0.05 0.12 -0.04 1.80 1.01 3hp3A1 ARG 20 HG2 -0.37 0.07 -0.42 -0.04 1.67 0.90 3hp3A1 ARG 20 HG3 -0.43 0.04 -0.05 -0.04 1.67 1.19 3hp3A1 ARG 20 HD2 -0.20 -0.05 -0.02 -0.04 3.22 2.91 3hp3A1 ARG 20 HD3 -0.11 0.03 -0.08 -0.04 3.22 3.03 3hp3A1 ALA 21 H -0.37 0.03 -0.28 -0.55 8.40 7.24 3hp3A1 ALA 21 HA -0.17 0.13 0.28 -0.75 4.34 3.83 3hp3A1 ALA 21 HB3 -0.13 0.00 0.03 -0.04 1.41 1.27 3hp3A1 ASN 22 H -0.22 0.41 -0.72 -0.55 8.53 7.46 3hp3A1 ASN 22 HA -0.06 0.11 0.53 -0.75 4.76 4.59 3hp3A1 ASN 22 HB2 -0.08 -0.11 0.05 -0.04 2.88 2.70 3hp3A1 ASN 22 HB3 -0.04 0.00 -0.02 -0.04 2.79 2.70 3hp3A1 ASN 22 HD21 0.01 0.06 0.08 -0.04 7.03 7.14 3hp3A1 ASN 22 HD22 0.01 -0.08 0.06 -0.04 7.74 7.69 3hp3A1 VAL 23 H -0.14 0.45 -0.10 -0.55 8.24 7.90 3hp3A1 VAL 23 HA 0.01 0.16 0.79 -0.75 4.13 4.34 3hp3A1 VAL 23 HB 0.08 0.02 -0.03 -0.04 2.12 2.14 3hp3A1 VAL 23 HG13 0.12 -0.00 -0.21 -0.04 0.97 0.83 3hp3A1 VAL 23 HG23 0.06 0.04 -0.10 -0.04 0.95 0.92 3hp3A1 LYS 24 H 0.04 1.03 0.45 -0.55 8.42 9.39 3hp3A1 LYS 24 HA 0.03 0.11 0.57 -0.75 4.32 4.27 3hp3A1 LYS 24 HB2 0.03 0.07 -0.04 -0.04 1.87 1.89 3hp3A1 LYS 24 HB3 0.06 -0.05 0.00 -0.04 1.79 1.75 3hp3A1 LYS 24 HG2 0.05 -0.03 -0.00 -0.04 1.46 1.44 3hp3A1 LYS 24 HG3 0.02 -0.01 0.02 -0.04 1.46 1.45 3hp3A1 LYS 24 HD2 0.02 -0.03 -0.05 -0.04 1.69 1.60 3hp3A1 LYS 24 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.60 3hp3A1 LYS 24 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 3hp3A1 LYS 24 HE3 0.01 0.16 -0.00 -0.04 2.99 3.13 3hp3A1 HIS 25 H 0.10 0.22 0.25 -0.55 8.41 8.44 3hp3A1 HIS 25 HA 0.03 0.15 0.68 -0.75 4.63 4.73 3hp3A1 HIS 25 HB2 0.01 0.09 -0.22 -0.04 3.26 3.11 3hp3A1 HIS 25 HB3 0.01 -0.10 -0.01 -0.04 3.20 3.06 3hp3A1 HIS 25 HD2 0.01 -0.08 -0.33 -0.04 6.97 6.52 3hp3A1 HIS 25 HE1 0.02 -0.02 0.03 -0.04 7.75 7.74 3hp3A1 LEU 26 H -0.59 0.26 0.19 -0.55 8.37 7.68 3hp3A1 LEU 26 HA -0.07 0.28 0.99 -0.75 4.35 4.80 3hp3A1 LEU 26 HB2 -0.16 -0.00 0.04 -0.04 1.64 1.48 3hp3A1 LEU 26 HB3 -0.13 -0.00 -0.05 -0.04 1.64 1.41 3hp3A1 LEU 26 HG -0.03 -0.01 -0.34 -0.04 1.64 1.22 3hp3A1 LEU 26 HD13 -0.25 -0.00 -0.11 -0.04 0.93 0.53 3hp3A1 LEU 26 HD23 -0.06 0.01 -0.09 -0.04 0.89 0.70 3hp3A1 LYS 27 H -0.04 0.52 0.33 -0.55 8.42 8.68 3hp3A1 LYS 27 HA -0.02 0.13 0.88 -0.75 4.32 4.56 3hp3A1 LYS 27 HB2 0.21 0.01 -0.26 -0.04 1.87 1.78 3hp3A1 LYS 27 HB3 0.07 -0.05 -0.00 -0.04 1.79 1.77 3hp3A1 LYS 27 HG2 0.06 -0.01 -0.18 -0.04 1.46 1.28 3hp3A1 LYS 27 HG3 0.08 -0.01 0.08 -0.04 1.46 1.56 3hp3A1 LYS 27 HD2 0.30 0.03 -0.03 -0.04 1.69 1.95 3hp3A1 LYS 27 HD3 0.13 -0.02 -0.08 -0.04 1.68 1.66 3hp3A1 LYS 27 HE2 0.06 0.02 -0.01 -0.04 2.99 3.02 3hp3A1 LYS 27 HE3 0.06 0.00 -0.02 -0.04 2.99 2.99 3hp3A1 ILE 28 H -0.01 0.20 0.14 -0.55 8.25 8.04 3hp3A1 ILE 28 HA -0.04 0.25 1.13 -0.75 4.18 4.77 3hp3A1 ILE 28 HB -0.01 -0.02 0.17 -0.04 1.89 1.99 3hp3A1 ILE 28 HG12 -0.06 0.02 -0.05 -0.04 1.49 1.35 3hp3A1 ILE 28 HG13 -0.05 -0.10 -0.21 -0.04 1.21 0.81 3hp3A1 ILE 28 HG23 -0.02 0.00 -0.12 -0.04 0.93 0.75 3hp3A1 ILE 28 HD13 -0.03 0.01 -0.03 -0.04 0.88 0.79 3hp3A1 LEU 29 H -0.01 0.55 0.30 -0.55 8.37 8.66 3hp3A1 LEU 29 HA 0.02 0.03 0.54 -0.75 4.35 4.19 3hp3A1 LEU 29 HB2 0.01 0.08 0.17 -0.04 1.64 1.85 3hp3A1 LEU 29 HB3 0.03 -0.03 -0.05 -0.04 1.64 1.55 3hp3A1 LEU 29 HG 0.03 0.02 -0.03 -0.04 1.64 1.61 3hp3A1 LEU 29 HD13 0.02 0.01 -0.13 -0.04 0.93 0.79 3hp3A1 LEU 29 HD23 0.02 -0.00 -0.08 -0.04 0.89 0.78 3hp3A1 ASN 30 H 0.02 0.17 0.11 -0.55 8.53 8.29 3hp3A1 ASN 30 HA 0.02 0.21 0.91 -0.75 4.76 5.15 3hp3A1 ASN 30 HB2 0.01 0.03 0.03 -0.04 2.88 2.91 3hp3A1 ASN 30 HB3 0.01 -0.01 0.22 -0.04 2.79 2.97 3hp3A1 ASN 30 HD21 0.00 -0.02 -0.01 -0.04 7.03 6.96 3hp3A1 ASN 30 HD22 0.01 -0.01 0.03 -0.04 7.74 7.73 3hp3A1 THR 31 H 0.05 0.28 -0.19 -0.55 8.28 7.88 3hp3A1 THR 31 HA 0.08 0.20 0.88 -0.75 4.39 4.80 3hp3A1 THR 31 HB 0.29 0.10 -0.03 -0.04 4.32 4.63 3hp3A1 THR 31 HG23 0.10 -0.02 -0.09 -0.04 1.22 1.17 3hp3A1 PRO 32 HA 0.03 0.03 0.35 -0.51 4.44 4.35 3hp3A1 PRO 32 HB2 -0.08 0.02 -0.04 -0.04 2.28 2.14 3hp3A1 PRO 32 HB3 -0.03 0.01 0.08 -0.04 2.02 2.04 3hp3A1 PRO 32 HG2 -0.17 0.03 0.06 -0.04 2.03 1.91 3hp3A1 PRO 32 HG3 -0.05 0.06 0.06 -0.04 2.03 2.06 3hp3A1 PRO 32 HD2 -0.07 0.09 0.15 -0.04 3.68 3.80 3hp3A1 PRO 32 HD3 0.00 0.22 0.28 -0.04 3.65 4.11 3hp3A1 ASN 33 H 0.05 0.12 0.14 -0.55 8.53 8.29 3hp3A1 ASN 33 HA 0.05 -0.00 0.31 -0.75 4.76 4.36 3hp3A1 ASN 33 HB2 0.18 0.17 -0.18 -0.04 2.88 3.01 3hp3A1 ASN 33 HB3 0.08 -0.02 0.17 -0.04 2.79 2.98 3hp3A1 ASN 33 HD21 0.02 -0.00 -0.05 -0.04 7.03 6.96 3hp3A1 ASN 33 HD22 0.09 0.02 -0.10 -0.04 7.74 7.71 3hp3A1 CYS 34 H 0.08 0.25 -0.36 -0.55 8.50 7.92 3hp3A1 CYS 34 HA 0.05 0.09 0.89 -0.75 4.58 4.86 3hp3A1 CYS 34 HB2 0.09 0.15 -0.05 -0.04 2.97 3.12 3hp3A1 CYS 34 HB3 0.06 -0.01 0.01 -0.04 2.97 3.00 3hp3A1 ALA 35 H 0.06 0.08 0.09 -0.55 8.40 8.09 3hp3A1 ALA 35 HA 0.05 0.03 0.48 -0.75 4.34 4.16 3hp3A1 ALA 35 HB3 0.11 -0.00 0.10 -0.04 1.41 1.57 3hp3A1 LEU 36 H 0.04 0.03 0.14 -0.55 8.37 8.03 3hp3A1 LEU 36 HA 0.00 0.09 0.44 -0.75 4.35 4.13 3hp3A1 LEU 36 HB2 -0.01 0.01 0.14 -0.04 1.64 1.74 3hp3A1 LEU 36 HB3 -0.02 -0.05 0.11 -0.04 1.64 1.64 3hp3A1 LEU 36 HG -0.05 0.00 -0.01 -0.04 1.64 1.54 3hp3A1 LEU 36 HD13 -0.14 -0.01 -0.21 -0.04 0.93 0.53 3hp3A1 LEU 36 HD23 -0.05 -0.01 -0.01 -0.04 0.89 0.78 3hp3A1 GLN 37 H -0.03 0.25 0.21 -0.55 8.47 8.36 3hp3A1 GLN 37 HA -0.19 0.14 0.93 -0.75 4.36 4.49 3hp3A1 GLN 37 HB2 0.02 0.04 0.15 -0.04 2.15 2.32 3hp3A1 GLN 37 HB3 0.01 -0.06 -0.06 -0.04 2.02 1.87 3hp3A1 GLN 37 HG2 0.25 -0.06 -0.04 -0.04 2.40 2.51 3hp3A1 GLN 37 HG3 0.15 0.27 -0.51 -0.04 2.39 2.25 3hp3A1 GLN 37 HE21 0.06 -0.05 -0.01 -0.04 6.97 6.93 3hp3A1 GLN 37 HE22 0.05 0.04 -0.01 -0.04 7.69 7.73 3hp3A1 ILE 38 H -0.31 0.25 0.17 -0.55 8.25 7.82 3hp3A1 ILE 38 HA -0.10 0.30 1.14 -0.75 4.18 4.77 3hp3A1 ILE 38 HB -0.22 0.00 0.08 -0.04 1.89 1.70 3hp3A1 ILE 38 HG12 -0.22 -0.12 -0.15 -0.04 1.49 0.95 3hp3A1 ILE 38 HG13 -0.24 0.02 -0.05 -0.04 1.21 0.89 3hp3A1 ILE 38 HG23 -0.14 0.00 -0.11 -0.04 0.93 0.64 3hp3A1 ILE 38 HD13 -0.13 0.01 -0.10 -0.04 0.88 0.62 3hp3A1 VAL 39 H -0.04 0.75 0.42 -0.55 8.24 8.82 3hp3A1 VAL 39 HA -0.03 0.25 1.14 -0.75 4.13 4.74 3hp3A1 VAL 39 HB 0.01 -0.01 0.08 -0.04 2.12 2.17 3hp3A1 VAL 39 HG13 0.02 -0.00 -0.21 -0.04 0.97 0.74 3hp3A1 VAL 39 HG23 -0.01 -0.01 -0.22 -0.04 0.95 0.67 3hp3A1 ALA 40 H 0.01 0.80 0.43 -0.55 8.40 9.08 3hp3A1 ALA 40 HA 0.04 0.35 1.14 -0.75 4.34 5.12 3hp3A1 ALA 40 HB3 0.05 -0.02 -0.01 -0.04 1.41 1.38 3hp3A1 ARG 41 H 0.09 0.46 0.33 -0.55 8.46 8.79 3hp3A1 ARG 41 HA 0.04 0.29 1.04 -0.75 4.34 4.95 3hp3A1 ARG 41 HB2 0.06 -0.02 0.05 -0.04 1.90 1.95 3hp3A1 ARG 41 HB3 0.08 -0.11 0.15 -0.04 1.80 1.88 3hp3A1 ARG 41 HG2 0.02 0.01 -0.05 -0.04 1.67 1.61 3hp3A1 ARG 41 HG3 0.02 0.17 0.05 -0.04 1.67 1.87 3hp3A1 ARG 41 HD2 -0.00 0.04 -0.01 -0.04 3.22 3.21 3hp3A1 ARG 41 HD3 0.00 -0.03 -0.04 -0.04 3.22 3.12 3hp3A1 LEU 42 H 0.02 0.52 0.12 -0.55 8.37 8.49 3hp3A1 LEU 42 HA 0.02 0.21 0.46 -0.75 4.35 4.29 3hp3A1 LEU 42 HB2 0.02 0.07 0.02 -0.04 1.64 1.71 3hp3A1 LEU 42 HB3 0.02 -0.08 0.13 -0.04 1.64 1.67 3hp3A1 LEU 42 HG 0.04 0.01 -0.23 -0.04 1.64 1.42 3hp3A1 LEU 42 HD13 0.03 -0.02 -0.10 -0.04 0.93 0.80 3hp3A1 LEU 42 HD23 0.03 0.04 -0.09 -0.04 0.89 0.84 3hp3A1 LYS 43 H 0.00 0.36 0.36 -0.55 8.42 8.59 3hp3A1 LYS 43 HA 0.00 0.12 0.46 -0.75 4.32 4.15 3hp3A1 LYS 43 HB2 -0.01 0.09 0.13 -0.04 1.87 2.03 3hp3A1 LYS 43 HB3 -0.01 -0.08 0.13 -0.04 1.79 1.79 3hp3A1 LYS 43 HG2 0.00 0.15 -0.17 -0.04 1.46 1.40 3hp3A1 LYS 43 HG3 -0.01 0.05 -0.08 -0.04 1.46 1.38 3hp3A1 LYS 43 HD2 -0.00 0.01 0.02 -0.04 1.69 1.68 3hp3A1 LYS 43 HD3 -0.00 -0.07 0.07 -0.04 1.68 1.63 3hp3A1 LYS 43 HE2 0.00 0.18 0.16 -0.04 2.99 3.30 3hp3A1 LYS 43 HE3 0.00 -0.01 0.04 -0.04 2.99 2.98 3hp3A1 ASN 44 H -0.00 0.23 0.06 -0.55 8.53 8.27 3hp3A1 ASN 44 HA 0.00 0.07 0.39 -0.75 4.76 4.46 3hp3A1 ASN 45 H 0.01 0.14 -0.65 -0.55 8.53 7.48 3hp3A1 ASN 45 HA 0.01 0.26 0.77 -0.75 4.76 5.05 3hp3A1 ASN 46 H 0.01 -0.05 -0.22 -0.55 8.53 7.72 3hp3A1 ASN 46 HA 0.01 0.26 0.11 -0.75 4.76 4.39 3hp3A1 ASN 46 HB2 0.00 -0.09 -0.17 -0.04 2.88 2.58 3hp3A1 ASN 46 HB3 0.00 0.17 0.24 -0.04 2.79 3.17 3hp3A1 ASN 46 HD21 0.00 -0.02 0.06 -0.04 7.03 7.03 3hp3A1 ASN 46 HD22 0.00 0.01 0.06 -0.04 7.74 7.77 3hp3A1 ARG 47 H 0.01 -0.08 -0.25 -0.55 8.46 7.59 3hp3A1 ARG 47 HA 0.01 0.19 0.44 -0.75 4.34 4.23 3hp3A1 GLN 48 H 0.00 0.19 0.18 -0.55 8.47 8.30 3hp3A1 GLN 48 HA 0.02 0.31 0.99 -0.75 4.36 4.92 3hp3A1 GLN 48 HB2 0.00 -0.01 0.04 -0.04 2.15 2.14 3hp3A1 GLN 48 HB3 -0.00 -0.02 0.07 -0.04 2.02 2.03 3hp3A1 GLN 48 HG2 0.01 -0.02 -0.09 -0.04 2.40 2.26 3hp3A1 GLN 48 HG3 0.01 0.03 -0.07 -0.04 2.39 2.32 3hp3A1 GLN 48 HE21 0.00 0.00 -0.08 -0.04 6.97 6.86 3hp3A1 GLN 48 HE22 0.01 -0.02 -0.08 -0.04 7.69 7.56 3hp3A1 VAL 49 H 0.01 0.73 0.34 -0.55 8.24 8.78 3hp3A1 VAL 49 HA -0.03 0.20 0.98 -0.75 4.13 4.53 3hp3A1 VAL 49 HB 0.02 0.04 -0.06 -0.04 2.12 2.08 3hp3A1 VAL 49 HG13 0.02 -0.01 -0.20 -0.04 0.97 0.75 3hp3A1 VAL 49 HG23 0.04 -0.00 -0.13 -0.04 0.95 0.82 3hp3A1 CYS 50 H -0.06 0.18 0.20 -0.55 8.50 8.27 3hp3A1 CYS 50 HA -0.03 0.30 1.06 -0.75 4.58 5.16 3hp3A1 CYS 50 HB2 0.04 0.11 0.35 -0.04 2.97 3.42 3hp3A1 CYS 50 HB3 0.19 0.04 0.11 -0.04 2.97 3.26 3hp3A1 ILE 51 H -0.10 0.49 0.23 -0.55 8.25 8.32 3hp3A1 ILE 51 HA 0.02 0.11 1.01 -0.75 4.18 4.57 3hp3A1 ILE 51 HB -0.12 0.09 -0.14 -0.04 1.89 1.68 3hp3A1 ILE 51 HG12 -0.05 -0.01 -0.14 -0.04 1.49 1.25 3hp3A1 ILE 51 HG13 -0.15 0.12 0.05 -0.04 1.21 1.18 3hp3A1 ILE 51 HG23 0.08 -0.01 -0.10 -0.04 0.93 0.86 3hp3A1 ILE 51 HD13 -0.27 -0.01 -0.18 -0.04 0.88 0.38 3hp3A1 ASP 52 H 0.03 0.70 0.16 -0.55 8.40 8.74 3hp3A1 ASP 52 HA -0.06 0.11 0.47 -0.75 4.63 4.39 3hp3A1 ASP 52 HB2 0.10 0.07 -0.23 -0.04 2.71 2.60 3hp3A1 ASP 52 HB3 -0.02 -0.08 0.10 -0.04 2.70 2.66 3hp3A1 PRO 53 HA -0.26 0.09 0.43 -0.51 4.44 4.19 3hp3A1 PRO 53 HB2 -0.13 0.02 -0.04 -0.04 2.28 2.09 3hp3A1 PRO 53 HB3 -0.19 0.03 0.04 -0.04 2.02 1.87 3hp3A1 PRO 53 HG2 -0.31 0.08 0.04 -0.04 2.03 1.79 3hp3A1 PRO 53 HG3 -0.44 0.03 0.06 -0.04 2.03 1.63 3hp3A1 PRO 53 HD2 -0.18 0.04 0.21 -0.04 3.68 3.71 3hp3A1 PRO 53 HD3 -0.86 0.27 0.32 -0.04 3.65 3.34 3hp3A1 LYS 54 H -0.08 0.06 -0.31 -0.55 8.42 7.54 3hp3A1 LYS 54 HA -0.07 0.14 0.37 -0.75 4.32 4.01 3hp3A1 LYS 54 HB2 -0.01 -0.03 -0.03 -0.04 1.87 1.76 3hp3A1 LYS 54 HB3 -0.02 0.02 0.04 -0.04 1.79 1.79 3hp3A1 LYS 54 HG2 -0.02 0.05 -0.03 -0.04 1.46 1.42 3hp3A1 LYS 54 HG3 -0.00 -0.04 -0.02 -0.04 1.46 1.35 3hp3A1 LYS 54 HD2 0.02 0.03 -0.01 -0.04 1.69 1.69 3hp3A1 LYS 54 HD3 0.04 -0.01 -0.01 -0.04 1.68 1.66 3hp3A1 LYS 54 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 3hp3A1 LYS 54 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 3hp3A1 LEU 55 H -0.15 0.28 -0.49 -0.55 8.37 7.47 3hp3A1 LEU 55 HA -0.06 0.04 0.50 -0.75 4.35 4.07 3hp3A1 LEU 55 HB2 -0.41 0.15 0.09 -0.04 1.64 1.43 3hp3A1 LEU 55 HB3 -0.34 -0.20 0.01 -0.04 1.64 1.08 3hp3A1 LEU 55 HG -0.06 -0.02 0.14 -0.04 1.64 1.65 3hp3A1 LEU 55 HD13 0.09 0.00 0.05 -0.04 0.93 1.03 3hp3A1 LEU 55 HD23 0.05 0.07 0.14 -0.04 0.89 1.12 3hp3A1 LYS 56 H 0.01 0.16 0.23 -0.55 8.42 8.27 3hp3A1 LYS 56 HA -0.02 0.15 0.39 -0.75 4.32 4.08 3hp3A1 LYS 56 HB2 0.03 0.05 0.20 -0.04 1.87 2.12 3hp3A1 LYS 56 HB3 0.09 -0.02 0.09 -0.04 1.79 1.91 3hp3A1 LYS 56 HG2 0.04 0.03 0.03 -0.04 1.46 1.52 3hp3A1 LYS 56 HG3 0.04 -0.04 0.04 -0.04 1.46 1.46 3hp3A1 TRP 57 H 0.20 0.09 -0.14 -0.55 7.97 7.58 3hp3A1 TRP 57 HA 0.03 0.11 0.40 -0.75 4.62 4.40 3hp3A1 TRP 57 HB2 0.01 0.05 0.08 -0.04 3.23 3.33 3hp3A1 TRP 57 HB3 -0.00 0.00 0.10 -0.04 3.23 3.29 3hp3A1 TRP 57 HD1 -0.03 -0.00 0.06 -0.04 7.22 7.21 3hp3A1 TRP 57 HE1 -0.04 0.38 0.01 -0.04 10.20 10.51 3hp3A1 TRP 57 HE3 -0.05 0.00 -0.18 -0.04 7.59 7.32 3hp3A1 TRP 57 HZ2 -0.09 0.03 -0.26 -0.04 7.44 7.07 3hp3A1 TRP 57 HZ3 -0.62 0.06 -0.09 -0.04 7.13 6.45 3hp3A1 TRP 57 HH2 -0.24 0.06 -0.12 -0.04 7.19 6.85 3hp3A1 ILE 58 H -0.85 0.11 -0.37 -0.55 8.25 6.59 3hp3A1 ILE 58 HA -0.83 0.04 0.48 -0.75 4.18 3.12 3hp3A1 ILE 58 HB -0.59 0.15 0.04 -0.04 1.89 1.46 3hp3A1 ILE 58 HG12 -2.02 -0.11 -0.07 -0.04 1.49 -0.75 3hp3A1 ILE 58 HG13 -0.70 0.08 -0.08 -0.04 1.21 0.47 3hp3A1 ILE 58 HG23 -0.34 0.00 -0.12 -0.04 0.93 0.43 3hp3A1 ILE 58 HD13 -1.05 -0.00 -0.08 -0.04 0.88 -0.29 3hp3A1 GLN 59 H -0.19 0.50 -0.19 -0.55 8.47 8.05 3hp3A1 GLN 59 HA -0.09 0.05 0.38 -0.75 4.36 3.95 3hp3A1 GLN 59 HB2 -0.08 0.14 0.05 -0.04 2.15 2.23 3hp3A1 GLN 59 HB3 -0.03 0.03 0.17 -0.04 2.02 2.15 3hp3A1 GLN 59 HG2 -0.03 -0.05 -0.05 -0.04 2.40 2.22 3hp3A1 GLN 59 HG3 -0.04 0.01 -0.01 -0.04 2.39 2.31 3hp3A1 GLN 59 HE21 -0.01 -0.02 0.00 -0.04 6.97 6.90 3hp3A1 GLN 59 HE22 -0.02 0.04 0.01 -0.04 7.69 7.68 3hp3A1 GLU 60 H 0.02 0.57 0.01 -0.55 8.60 8.65 3hp3A1 GLU 60 HA 0.02 0.02 0.36 -0.75 4.29 3.94 3hp3A1 GLU 60 HB2 0.11 0.06 0.13 -0.04 2.09 2.35 3hp3A1 GLU 60 HB3 0.09 0.01 -0.08 -0.04 1.99 1.98 3hp3A1 GLU 60 HG2 0.05 -0.01 0.00 -0.04 2.34 2.35 3hp3A1 GLU 60 HG3 0.03 -0.01 0.04 -0.04 2.34 2.36 3hp3A1 TYR 61 H 0.17 0.40 -0.38 -0.55 8.29 7.92 3hp3A1 TYR 61 HA 0.04 0.02 0.48 -0.75 4.56 4.36 3hp3A1 TYR 61 HB2 0.11 0.25 0.20 -0.04 3.06 3.58 3hp3A1 TYR 61 HB3 -0.10 0.05 0.12 -0.04 2.98 3.01 3hp3A1 TYR 61 HD2 0.11 -0.00 -0.10 -0.04 7.15 7.12 3hp3A1 TYR 61 HE2 0.06 -0.01 -0.05 -0.04 6.85 6.81 3hp3A1 LEU 62 H 0.04 0.79 0.00 -0.55 8.37 8.66 3hp3A1 LEU 62 HA 0.01 -0.01 0.42 -0.75 4.35 4.02 3hp3A1 LEU 62 HB2 -0.05 0.17 0.16 -0.04 1.64 1.88 3hp3A1 LEU 62 HB3 -0.03 -0.08 0.01 -0.04 1.64 1.49 3hp3A1 LEU 62 HG -0.05 0.02 0.02 -0.04 1.64 1.59 3hp3A1 LEU 62 HD13 -0.10 -0.01 -0.05 -0.04 0.93 0.73 3hp3A1 LEU 62 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.80 3hp3A1 GLU 63 H -0.01 0.48 -0.32 -0.55 8.60 8.20 3hp3A1 GLU 63 HA -0.02 0.05 0.62 -0.75 4.29 4.18 3hp3A1 GLU 63 HB2 -0.01 0.05 0.08 -0.04 2.09 2.18 3hp3A1 GLU 63 HB3 -0.01 -0.04 -0.02 -0.04 1.99 1.88 3hp3A1 GLU 63 HG2 -0.02 -0.03 0.00 -0.04 2.34 2.25 3hp3A1 GLU 63 HG3 -0.02 0.00 -0.09 -0.04 2.34 2.20 3hp3A1 LYS 64 H -0.04 0.59 -0.14 -0.55 8.42 8.27 3hp3A1 LYS 64 HA -0.04 0.02 0.57 -0.75 4.32 4.11 3hp3A1 LYS 64 HB2 -0.13 0.18 0.21 -0.04 1.87 2.08 3hp3A1 LYS 64 HB3 -0.10 -0.08 0.22 -0.04 1.79 1.79 3hp3A1 LYS 64 HG2 -0.03 -0.06 0.05 -0.04 1.46 1.38 3hp3A1 LYS 64 HG3 -0.03 0.14 0.07 -0.04 1.46 1.61 3hp3A1 ALA 65 H -0.04 0.32 -1.28 -0.55 8.40 6.84 3hp3A1 ALA 65 HA -0.05 0.11 0.68 -0.75 4.34 4.33 3hp3A1 ALA 65 HB3 -0.03 0.03 0.04 -0.04 1.41 1.40 3hp3A1 LEU 66 H -0.03 0.14 -0.20 -0.55 8.37 7.73 3hp3A1 LEU 66 HA -0.02 0.17 0.09 -0.75 4.35 3.84 3hp3A1 LEU 66 HB2 -0.02 0.16 0.06 -0.04 1.64 1.81 3hp3A1 LEU 66 HB3 -0.02 -0.26 0.04 -0.04 1.64 1.36 3hp3A1 LEU 66 HG -0.01 -0.21 0.09 -0.04 1.64 1.47 3hp3A1 LEU 66 HD13 -0.01 0.04 0.02 -0.04 0.93 0.94 3hp3A1 LEU 66 HD23 -0.01 0.04 -0.09 -0.04 0.89 0.78 3hp3A1 ASN 67 H -0.01 0.15 0.01 -0.55 8.53 8.13 3hp3A1 ASN 67 HA -0.01 0.21 0.28 -0.75 4.76 4.48 3hp3A1 ASN 67 HB2 -0.01 0.12 -0.05 -0.04 2.88 2.89 3hp3A1 ASN 67 HB3 -0.01 -0.01 0.02 -0.04 2.79 2.75 3hp3A1 ASN 67 HD21 -0.01 0.01 0.02 -0.04 7.03 7.01 3hp3A1 ASN 67 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.69