============================================================================= 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 9.254 20.777 53.816 -99.200 -91.000 PHE 10 1.000 16.339 7.509 43.323 -99.200 -91.000 PHE 11 1.000 10.455 12.097 39.755 -99.200 -91.000 HIS 14 0.900 13.975 0.809 32.932 -99.200 -91.000 HIS 22 0.900 -3.065 3.907 47.443 -99.200 -91.000 TRP 54 1.040 3.063 3.122 34.056 -99.200 -91.000 TRP6 54 1.020 1.733 2.990 36.012 -99.200 -91.000 TYR 58 0.840 -4.983 4.653 36.620 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hp3D1 SER 4 HA 0.03 -0.04 0.18 -0.75 4.49 3.91 3hp3D1 SER 4 HB2 0.02 -0.01 0.06 -0.04 3.95 3.98 3hp3D1 SER 4 HB3 0.02 -0.01 0.01 -0.04 3.93 3.91 3hp3D1 LEU 5 H 0.02 0.23 0.09 -0.55 8.37 8.16 3hp3D1 LEU 5 HA 0.01 0.07 0.11 -0.75 4.35 3.78 3hp3D1 LEU 5 HB2 0.01 -0.02 0.07 -0.04 1.64 1.66 3hp3D1 LEU 5 HB3 0.01 0.01 0.08 -0.04 1.64 1.70 3hp3D1 LEU 5 HG 0.01 0.00 0.03 -0.04 1.64 1.64 3hp3D1 LEU 5 HD13 0.01 0.02 0.06 -0.04 0.93 0.98 3hp3D1 LEU 5 HD23 0.00 -0.01 0.01 -0.04 0.89 0.86 3hp3D1 SER 6 H 0.04 0.03 -0.70 -0.55 8.46 7.29 3hp3D1 SER 6 HA 0.03 0.02 0.12 -0.75 4.49 3.91 3hp3D1 SER 6 HB2 0.04 -0.04 0.02 -0.04 3.95 3.93 3hp3D1 SER 6 HB3 0.06 -0.01 0.05 -0.04 3.93 3.99 3hp3D1 TYR 7 H 0.16 0.15 0.06 -0.55 8.29 8.11 3hp3D1 TYR 7 HA 0.00 0.12 0.74 -0.75 4.56 4.67 3hp3D1 TYR 7 HB2 0.00 -0.05 -0.01 -0.04 3.06 2.97 3hp3D1 TYR 7 HB3 0.00 -0.00 0.06 -0.04 2.98 2.99 3hp3D1 TYR 7 HD2 0.00 -0.02 -0.13 -0.04 7.15 6.96 3hp3D1 TYR 7 HE2 0.00 0.02 -0.09 -0.04 6.85 6.74 3hp3D1 ARG 8 H -0.79 0.27 0.17 -0.55 8.46 7.56 3hp3D1 ARG 8 HA -0.18 0.09 0.59 -0.75 4.34 4.08 3hp3D1 ARG 8 HB2 -0.11 -0.02 0.01 -0.04 1.90 1.74 3hp3D1 ARG 8 HB3 -0.09 0.14 -0.23 -0.04 1.80 1.58 3hp3D1 ARG 8 HG2 -0.15 -0.01 -0.11 -0.04 1.67 1.36 3hp3D1 ARG 8 HG3 -0.18 0.01 -0.23 -0.04 1.67 1.23 3hp3D1 ARG 8 HD2 -0.07 -0.01 -0.10 -0.04 3.22 3.00 3hp3D1 ARG 8 HD3 -0.05 0.04 -0.10 -0.04 3.22 3.07 3hp3D1 CYS 9 H -0.13 0.11 0.09 -0.55 8.50 8.02 3hp3D1 CYS 9 HA -0.17 0.14 0.49 -0.75 4.58 4.28 3hp3D1 CYS 9 HB2 -0.06 0.02 0.09 -0.04 2.97 2.98 3hp3D1 CYS 9 HB3 -0.04 -0.03 0.07 -0.04 2.97 2.93 3hp3D1 PRO 10 HA -0.08 0.13 0.21 -0.51 4.44 4.19 3hp3D1 PRO 10 HB2 -0.03 -0.01 -0.01 -0.04 2.28 2.20 3hp3D1 PRO 10 HB3 -0.04 0.04 0.08 -0.04 2.02 2.07 3hp3D1 PRO 10 HG2 -0.01 0.01 -0.04 -0.04 2.03 1.95 3hp3D1 PRO 10 HG3 0.00 -0.01 0.01 -0.04 2.03 1.99 3hp3D1 PRO 10 HD2 -0.03 0.09 0.13 -0.04 3.68 3.84 3hp3D1 PRO 10 HD3 -0.05 0.16 0.18 -0.04 3.65 3.90 3hp3D1 CYS 11 H -0.06 0.12 -0.45 -0.55 8.50 7.56 3hp3D1 CYS 11 HA -0.11 0.14 0.99 -0.75 4.58 4.85 3hp3D1 CYS 11 HB2 -0.03 0.01 0.02 -0.04 2.97 2.92 3hp3D1 CYS 11 HB3 -0.13 0.02 -0.09 -0.04 2.97 2.73 3hp3D1 ARG 12 H -0.14 0.18 0.14 -0.55 8.46 8.08 3hp3D1 ARG 12 HA -0.03 0.12 0.45 -0.75 4.34 4.12 3hp3D1 ARG 12 HB2 -0.04 -0.02 0.13 -0.04 1.90 1.92 3hp3D1 ARG 12 HB3 0.25 -0.01 -0.02 -0.04 1.80 1.98 3hp3D1 ARG 12 HG2 0.01 0.03 0.03 -0.04 1.67 1.69 3hp3D1 ARG 12 HG3 -0.02 0.04 -0.01 -0.04 1.67 1.65 3hp3D1 ARG 12 HD2 0.11 -0.02 0.00 -0.04 3.22 3.26 3hp3D1 ARG 12 HD3 0.03 0.02 -0.00 -0.04 3.22 3.22 3hp3D1 PHE 13 H -0.36 0.23 -0.05 -0.55 8.34 7.61 3hp3D1 PHE 13 HA -0.44 0.08 0.27 -0.75 4.62 3.78 3hp3D1 PHE 13 HB2 -0.12 -0.06 0.13 -0.04 3.15 3.06 3hp3D1 PHE 13 HB3 -0.12 0.25 0.07 -0.04 3.06 3.23 3hp3D1 PHE 13 HD2 -0.03 0.12 -0.37 -0.04 7.28 6.96 3hp3D1 PHE 13 HE2 0.01 -0.01 -0.10 -0.04 7.38 7.23 3hp3D1 PHE 13 HZ 0.01 0.00 -0.05 -0.04 7.32 7.24 3hp3D1 PHE 14 H 0.04 0.17 0.10 -0.55 8.34 8.09 3hp3D1 PHE 14 HA -0.07 0.29 0.78 -0.75 4.62 4.86 3hp3D1 PHE 14 HB2 0.06 -0.02 0.06 -0.04 3.15 3.21 3hp3D1 PHE 14 HB3 0.01 -0.08 -0.05 -0.04 3.06 2.90 3hp3D1 PHE 14 HD2 -0.02 0.03 -0.22 -0.04 7.28 7.03 3hp3D1 PHE 14 HE2 -0.02 0.02 -0.06 -0.04 7.38 7.28 3hp3D1 PHE 14 HZ -0.01 0.07 -0.03 -0.04 7.32 7.30 3hp3D1 GLU 15 H 0.10 0.73 0.37 -0.55 8.60 9.25 3hp3D1 GLU 15 HA 0.29 0.06 0.60 -0.75 4.29 4.48 3hp3D1 GLU 15 HB2 0.09 -0.05 0.04 -0.04 2.09 2.13 3hp3D1 GLU 15 HB3 0.13 0.04 0.08 -0.04 1.99 2.19 3hp3D1 GLU 15 HG2 -0.17 -0.01 0.03 -0.04 2.34 2.14 3hp3D1 GLU 15 HG3 -0.03 -0.04 0.10 -0.04 2.34 2.33 3hp3D1 SER 16 H 0.18 0.16 0.19 -0.55 8.46 8.45 3hp3D1 SER 16 HA 0.03 0.09 0.73 -0.75 4.49 4.58 3hp3D1 SER 16 HB2 -0.26 -0.05 0.11 -0.04 3.95 3.71 3hp3D1 SER 16 HB3 0.04 0.07 0.06 -0.04 3.93 4.07 3hp3D1 HIS 17 H -0.24 0.12 0.14 -0.55 8.41 7.89 3hp3D1 HIS 17 HA 0.08 0.00 0.28 -0.75 4.63 4.23 3hp3D1 HIS 17 HB2 0.05 0.15 -0.02 -0.04 3.26 3.40 3hp3D1 HIS 17 HB3 0.04 -0.00 0.15 -0.04 3.20 3.34 3hp3D1 HIS 17 HD2 0.05 0.03 -0.21 -0.04 6.97 6.80 3hp3D1 HIS 17 HE1 0.03 0.02 0.01 -0.04 7.75 7.77 3hp3D1 VAL 18 H 0.13 0.05 -0.58 -0.55 8.24 7.29 3hp3D1 VAL 18 HA 0.09 0.13 0.69 -0.75 4.13 4.29 3hp3D1 VAL 18 HB 0.16 -0.02 -0.04 -0.04 2.12 2.17 3hp3D1 VAL 18 HG13 0.16 -0.01 -0.29 -0.04 0.97 0.78 3hp3D1 VAL 18 HG23 0.10 0.04 -0.16 -0.04 0.95 0.88 3hp3D1 ALA 19 H 0.01 0.22 0.10 -0.55 8.40 8.18 3hp3D1 ALA 19 HA -0.18 0.06 0.46 -0.75 4.34 3.93 3hp3D1 ALA 19 HB3 -0.09 0.03 0.06 -0.04 1.41 1.37 3hp3D1 ARG 20 H -1.03 0.17 0.15 -0.55 8.46 7.19 3hp3D1 ARG 20 HA -1.71 0.08 0.35 -0.75 4.34 2.31 3hp3D1 ARG 20 HB2 -1.97 -0.02 0.10 -0.04 1.90 -0.04 3hp3D1 ARG 20 HB3 -0.75 -0.05 0.10 -0.04 1.80 1.06 3hp3D1 ARG 20 HG2 -0.35 0.00 -0.05 -0.04 1.67 1.24 3hp3D1 ARG 20 HG3 -0.39 0.07 -0.32 -0.04 1.67 0.98 3hp3D1 ARG 20 HD2 -0.37 0.08 -0.05 -0.04 3.22 2.83 3hp3D1 ARG 20 HD3 -0.97 -0.05 -0.01 -0.04 3.22 2.15 3hp3D1 ALA 21 H -0.31 -0.02 -0.46 -0.55 8.40 7.07 3hp3D1 ALA 21 HA -0.17 0.14 0.40 -0.75 4.34 3.95 3hp3D1 ALA 21 HB3 -0.12 -0.00 0.03 -0.04 1.41 1.28 3hp3D1 ASN 22 H -0.15 0.76 -0.07 -0.55 8.53 8.52 3hp3D1 ASN 22 HA -0.05 0.12 0.60 -0.75 4.76 4.67 3hp3D1 ASN 22 HB2 -0.05 -0.06 0.12 -0.04 2.88 2.85 3hp3D1 ASN 22 HB3 -0.02 0.00 0.02 -0.04 2.79 2.75 3hp3D1 ASN 22 HD21 0.00 0.03 0.05 -0.04 7.03 7.07 3hp3D1 ASN 22 HD22 0.00 -0.01 0.05 -0.04 7.74 7.74 3hp3D1 VAL 23 H -0.11 0.35 -0.34 -0.55 8.24 7.58 3hp3D1 VAL 23 HA 0.02 0.19 1.01 -0.75 4.13 4.59 3hp3D1 VAL 23 HB 0.08 0.05 -0.03 -0.04 2.12 2.17 3hp3D1 VAL 23 HG13 0.12 -0.01 -0.28 -0.04 0.97 0.75 3hp3D1 VAL 23 HG23 0.05 0.06 -0.11 -0.04 0.95 0.91 3hp3D1 LYS 24 H 0.04 0.69 0.29 -0.55 8.42 8.89 3hp3D1 LYS 24 HA 0.02 0.15 0.72 -0.75 4.32 4.47 3hp3D1 LYS 24 HB2 0.03 -0.04 -0.21 -0.04 1.87 1.60 3hp3D1 LYS 24 HB3 0.06 -0.02 -0.11 -0.04 1.79 1.68 3hp3D1 LYS 24 HG2 0.05 -0.03 -0.05 -0.04 1.46 1.39 3hp3D1 LYS 24 HG3 0.02 0.01 0.05 -0.04 1.46 1.50 3hp3D1 LYS 24 HD2 0.01 -0.02 -0.00 -0.04 1.69 1.64 3hp3D1 LYS 24 HD3 0.01 0.08 0.01 -0.04 1.68 1.74 3hp3D1 LYS 24 HE2 0.02 -0.02 -0.15 -0.04 2.99 2.80 3hp3D1 LYS 24 HE3 0.01 -0.03 -0.06 -0.04 2.99 2.86 3hp3D1 HIS 25 H 0.10 0.28 0.20 -0.55 8.41 8.46 3hp3D1 HIS 25 HA 0.02 0.16 0.76 -0.75 4.63 4.82 3hp3D1 HIS 25 HB2 0.01 0.06 -0.28 -0.04 3.26 3.01 3hp3D1 HIS 25 HB3 0.01 -0.09 -0.02 -0.04 3.20 3.05 3hp3D1 HIS 25 HD2 0.02 0.04 0.03 -0.04 6.97 7.02 3hp3D1 HIS 25 HE1 0.02 -0.03 -0.10 -0.04 7.75 7.59 3hp3D1 LEU 26 H -0.51 0.26 0.18 -0.55 8.37 7.75 3hp3D1 LEU 26 HA -0.03 0.25 0.98 -0.75 4.35 4.80 3hp3D1 LEU 26 HB2 -0.13 -0.00 0.06 -0.04 1.64 1.53 3hp3D1 LEU 26 HB3 -0.09 0.00 -0.07 -0.04 1.64 1.44 3hp3D1 LEU 26 HG -0.01 -0.02 -0.33 -0.04 1.64 1.24 3hp3D1 LEU 26 HD13 -0.13 -0.00 -0.10 -0.04 0.93 0.66 3hp3D1 LEU 26 HD23 -0.01 0.01 -0.10 -0.04 0.89 0.75 3hp3D1 LYS 27 H -0.00 0.67 0.31 -0.55 8.42 8.84 3hp3D1 LYS 27 HA -0.01 0.14 0.94 -0.75 4.32 4.65 3hp3D1 LYS 27 HB2 0.22 -0.00 -0.20 -0.04 1.87 1.85 3hp3D1 LYS 27 HB3 0.08 -0.03 -0.00 -0.04 1.79 1.80 3hp3D1 LYS 27 HG2 0.05 0.08 -0.23 -0.04 1.46 1.32 3hp3D1 LYS 27 HG3 0.08 -0.02 0.09 -0.04 1.46 1.57 3hp3D1 LYS 27 HD2 0.17 -0.02 -0.06 -0.04 1.69 1.73 3hp3D1 LYS 27 HD3 0.06 -0.02 -0.07 -0.04 1.68 1.61 3hp3D1 LYS 27 HE2 0.10 -0.01 0.02 -0.04 2.99 3.06 3hp3D1 LYS 27 HE3 0.05 -0.01 -0.01 -0.04 2.99 2.97 3hp3D1 ILE 28 H 0.01 0.16 0.15 -0.55 8.25 8.02 3hp3D1 ILE 28 HA -0.01 0.22 0.95 -0.75 4.18 4.59 3hp3D1 ILE 28 HB 0.00 -0.02 0.15 -0.04 1.89 1.99 3hp3D1 ILE 28 HG12 -0.02 0.03 -0.01 -0.04 1.49 1.44 3hp3D1 ILE 28 HG13 -0.02 -0.07 -0.07 -0.04 1.21 1.00 3hp3D1 ILE 28 HG23 0.00 -0.00 -0.20 -0.04 0.93 0.69 3hp3D1 ILE 28 HD13 -0.01 0.00 -0.01 -0.04 0.88 0.82 3hp3D1 LEU 29 H 0.01 0.72 0.36 -0.55 8.37 8.91 3hp3D1 LEU 29 HA 0.02 0.14 0.90 -0.75 4.35 4.66 3hp3D1 LEU 29 HB2 0.02 -0.01 0.08 -0.04 1.64 1.69 3hp3D1 LEU 29 HB3 0.02 -0.02 0.00 -0.04 1.64 1.61 3hp3D1 LEU 29 HG 0.02 0.02 0.00 -0.04 1.64 1.64 3hp3D1 LEU 29 HD13 0.02 0.05 -0.22 -0.04 0.93 0.74 3hp3D1 LEU 29 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.78 3hp3D1 ASN 30 H 0.03 0.22 -0.03 -0.55 8.53 8.20 3hp3D1 ASN 30 HA 0.03 0.22 0.83 -0.75 4.76 5.08 3hp3D1 ASN 30 HB2 0.01 -0.03 -0.13 -0.04 2.88 2.69 3hp3D1 ASN 30 HB3 0.02 0.00 0.16 -0.04 2.79 2.93 3hp3D1 ASN 30 HD21 0.01 -0.01 -0.02 -0.04 7.03 6.96 3hp3D1 ASN 30 HD22 0.01 -0.01 0.00 -0.04 7.74 7.70 3hp3D1 THR 31 H 0.05 0.18 -0.11 -0.55 8.28 7.85 3hp3D1 THR 31 HA 0.07 0.17 0.76 -0.75 4.39 4.64 3hp3D1 THR 31 HB 0.22 0.09 0.05 -0.04 4.32 4.64 3hp3D1 THR 31 HG23 0.05 -0.02 -0.05 -0.04 1.22 1.16 3hp3D1 PRO 32 HA 0.02 0.01 0.38 -0.51 4.44 4.34 3hp3D1 PRO 32 HB2 -0.16 0.04 -0.01 -0.04 2.28 2.11 3hp3D1 PRO 32 HB3 -0.06 0.01 0.07 -0.04 2.02 2.01 3hp3D1 PRO 32 HG2 -0.07 0.04 0.08 -0.04 2.03 2.03 3hp3D1 PRO 32 HG3 -0.01 0.05 0.08 -0.04 2.03 2.11 3hp3D1 PRO 32 HD2 0.11 0.10 0.18 -0.04 3.68 4.03 3hp3D1 PRO 32 HD3 0.05 0.17 0.26 -0.04 3.65 4.09 3hp3D1 ASN 33 H 0.02 0.10 0.15 -0.55 8.53 8.26 3hp3D1 ASN 33 HA 0.04 -0.01 0.29 -0.75 4.76 4.32 3hp3D1 ASN 33 HB2 0.09 0.16 -0.12 -0.04 2.88 2.97 3hp3D1 ASN 33 HB3 0.07 -0.01 0.18 -0.04 2.79 2.98 3hp3D1 ASN 33 HD21 -0.04 -0.01 -0.04 -0.04 7.03 6.90 3hp3D1 ASN 33 HD22 -0.03 0.04 -0.06 -0.04 7.74 7.65 3hp3D1 CYS 34 H 0.07 0.34 -0.27 -0.55 8.50 8.10 3hp3D1 CYS 34 HA 0.05 0.10 0.86 -0.75 4.58 4.84 3hp3D1 CYS 34 HB2 0.08 0.09 -0.09 -0.04 2.97 3.00 3hp3D1 CYS 34 HB3 0.04 -0.02 0.02 -0.04 2.97 2.97 3hp3D1 ALA 35 H 0.04 0.09 0.10 -0.55 8.40 8.08 3hp3D1 ALA 35 HA 0.03 0.01 0.48 -0.75 4.34 4.12 3hp3D1 ALA 35 HB3 0.06 0.01 0.08 -0.04 1.41 1.52 3hp3D1 LEU 36 H 0.02 0.04 0.17 -0.55 8.37 8.06 3hp3D1 LEU 36 HA 0.02 0.22 0.70 -0.75 4.35 4.53 3hp3D1 LEU 36 HB2 0.00 -0.02 0.17 -0.04 1.64 1.75 3hp3D1 LEU 36 HB3 -0.01 -0.05 0.04 -0.04 1.64 1.58 3hp3D1 LEU 36 HG 0.00 0.14 0.14 -0.04 1.64 1.88 3hp3D1 LEU 36 HD13 0.00 -0.01 0.00 -0.04 0.93 0.89 3hp3D1 LEU 36 HD23 -0.02 -0.03 -0.09 -0.04 0.89 0.71 3hp3D1 GLN 37 H 0.02 0.54 0.39 -0.55 8.47 8.87 3hp3D1 GLN 37 HA 0.04 0.13 0.84 -0.75 4.36 4.62 3hp3D1 GLN 37 HB2 0.04 -0.04 0.05 -0.04 2.15 2.15 3hp3D1 GLN 37 HB3 0.09 -0.02 -0.00 -0.04 2.02 2.05 3hp3D1 GLN 37 HG2 0.06 0.31 -0.32 -0.04 2.40 2.41 3hp3D1 GLN 37 HG3 0.06 -0.10 -0.09 -0.04 2.39 2.22 3hp3D1 GLN 37 HE21 0.18 -0.04 -0.07 -0.04 6.97 7.00 3hp3D1 GLN 37 HE22 0.06 -0.03 -0.08 -0.04 7.69 7.61 3hp3D1 ILE 38 H -0.05 0.27 0.21 -0.55 8.25 8.13 3hp3D1 ILE 38 HA -0.03 0.30 1.07 -0.75 4.18 4.77 3hp3D1 ILE 38 HB -0.14 0.01 0.10 -0.04 1.89 1.82 3hp3D1 ILE 38 HG12 -0.12 -0.05 -0.12 -0.04 1.49 1.15 3hp3D1 ILE 38 HG13 -0.16 -0.01 -0.07 -0.04 1.21 0.93 3hp3D1 ILE 38 HG23 -0.10 0.00 -0.16 -0.04 0.93 0.63 3hp3D1 ILE 38 HD13 -0.06 0.04 -0.15 -0.04 0.88 0.66 3hp3D1 VAL 39 H 0.00 0.69 0.31 -0.55 8.24 8.69 3hp3D1 VAL 39 HA 0.01 0.24 1.02 -0.75 4.13 4.65 3hp3D1 VAL 39 HB 0.03 -0.03 0.01 -0.04 2.12 2.09 3hp3D1 VAL 39 HG13 0.01 -0.00 -0.21 -0.04 0.97 0.74 3hp3D1 VAL 39 HG23 0.01 0.01 -0.16 -0.04 0.95 0.77 3hp3D1 ALA 40 H 0.03 0.83 0.39 -0.55 8.40 9.11 3hp3D1 ALA 40 HA 0.05 0.27 1.09 -0.75 4.34 5.00 3hp3D1 ALA 40 HB3 0.07 -0.02 -0.02 -0.04 1.41 1.41 3hp3D1 ARG 41 H 0.10 0.52 0.28 -0.55 8.46 8.81 3hp3D1 ARG 41 HA 0.04 0.35 0.93 -0.75 4.34 4.91 3hp3D1 ARG 41 HB2 0.08 -0.02 0.01 -0.04 1.90 1.94 3hp3D1 ARG 41 HB3 0.08 -0.10 0.04 -0.04 1.80 1.77 3hp3D1 ARG 41 HG2 0.02 -0.01 -0.11 -0.04 1.67 1.53 3hp3D1 ARG 41 HG3 0.02 0.11 -0.20 -0.04 1.67 1.56 3hp3D1 ARG 41 HD2 -0.01 0.06 -0.04 -0.04 3.22 3.18 3hp3D1 ARG 41 HD3 -0.02 -0.02 -0.08 -0.04 3.22 3.05 3hp3D1 LEU 42 H 0.03 0.53 0.15 -0.55 8.37 8.53 3hp3D1 LEU 42 HA 0.02 0.23 0.81 -0.75 4.35 4.67 3hp3D1 LEU 42 HB2 0.02 -0.09 0.08 -0.04 1.64 1.60 3hp3D1 LEU 42 HB3 0.01 0.00 0.09 -0.04 1.64 1.71 3hp3D1 LEU 42 HG 0.03 0.14 -0.09 -0.04 1.64 1.67 3hp3D1 LEU 42 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.87 3hp3D1 LEU 42 HD23 0.04 -0.02 -0.27 -0.04 0.89 0.59 3hp3D1 LYS 43 H 0.00 0.85 0.30 -0.55 8.42 9.02 3hp3D1 LYS 43 HA 0.01 0.01 0.13 -0.75 4.32 3.71 3hp3D1 LYS 43 HB2 -0.01 -0.01 0.02 -0.04 1.87 1.83 3hp3D1 LYS 43 HB3 -0.01 0.08 -0.18 -0.04 1.79 1.63 3hp3D1 ASN 44 H 0.00 0.14 -0.19 -0.55 8.53 7.94 3hp3D1 ASN 44 HA 0.00 0.15 0.85 -0.75 4.76 5.01 3hp3D1 ASN 44 HB2 -0.00 0.01 -0.02 -0.04 2.88 2.83 3hp3D1 ASN 44 HB3 -0.00 0.07 0.07 -0.04 2.79 2.89 3hp3D1 ASN 44 HD21 -0.00 0.01 0.04 -0.04 7.03 7.03 3hp3D1 ASN 44 HD22 0.00 0.00 0.16 -0.04 7.74 7.86 3hp3D1 ASN 45 H 0.00 0.20 0.09 -0.55 8.53 8.27 3hp3D1 ASN 45 HA 0.00 0.05 0.32 -0.75 4.76 4.38 3hp3D1 ASN 45 HB2 0.01 0.00 0.16 -0.04 2.88 3.01 3hp3D1 ASN 45 HB3 0.01 0.01 -0.06 -0.04 2.79 2.70 3hp3D1 ASN 45 HD21 0.01 -0.05 0.05 -0.04 7.03 7.00 3hp3D1 ASN 45 HD22 0.01 -0.02 0.06 -0.04 7.74 7.75 3hp3D1 ASN 46 H 0.01 0.24 -0.20 -0.55 8.53 8.03 3hp3D1 ASN 46 HA 0.01 0.10 0.25 -0.75 4.76 4.36 3hp3D1 ASN 46 HB2 -0.00 0.01 -0.25 -0.04 2.88 2.61 3hp3D1 ASN 46 HB3 -0.00 0.00 0.22 -0.04 2.79 2.97 3hp3D1 ASN 46 HD21 -0.01 0.00 -0.02 -0.04 7.03 6.96 3hp3D1 ASN 46 HD22 -0.01 0.01 -0.03 -0.04 7.74 7.67 3hp3D1 ARG 47 H 0.01 0.03 -0.42 -0.55 8.46 7.52 3hp3D1 ARG 47 HA 0.01 0.11 0.58 -0.75 4.34 4.28 3hp3D1 ARG 47 HB2 0.01 0.04 0.04 -0.04 1.90 1.95 3hp3D1 ARG 47 HB3 0.01 -0.07 0.03 -0.04 1.80 1.73 3hp3D1 ARG 47 HG2 0.01 -0.03 -0.05 -0.04 1.67 1.57 3hp3D1 ARG 47 HG3 0.01 0.06 -0.28 -0.04 1.67 1.42 3hp3D1 ARG 47 HD2 0.00 0.03 0.05 -0.04 3.22 3.26 3hp3D1 ARG 47 HD3 0.00 -0.08 0.16 -0.04 3.22 3.25 3hp3D1 GLN 48 H 0.00 0.18 0.21 -0.55 8.47 8.31 3hp3D1 GLN 48 HA 0.02 0.25 0.80 -0.75 4.36 4.68 3hp3D1 GLN 48 HB2 0.00 0.05 0.08 -0.04 2.15 2.24 3hp3D1 GLN 48 HB3 -0.01 -0.02 0.11 -0.04 2.02 2.07 3hp3D1 GLN 48 HG2 0.00 -0.01 -0.08 -0.04 2.40 2.27 3hp3D1 GLN 48 HG3 0.01 -0.01 -0.13 -0.04 2.39 2.22 3hp3D1 GLN 48 HE21 0.05 -0.02 -0.21 -0.04 6.97 6.75 3hp3D1 GLN 48 HE22 0.05 -0.03 -0.42 -0.04 7.69 7.24 3hp3D1 VAL 49 H 0.02 0.69 0.34 -0.55 8.24 8.73 3hp3D1 VAL 49 HA -0.04 0.18 0.98 -0.75 4.13 4.50 3hp3D1 VAL 49 HB 0.00 0.00 0.02 -0.04 2.12 2.10 3hp3D1 VAL 49 HG13 0.01 0.00 -0.27 -0.04 0.97 0.67 3hp3D1 VAL 49 HG23 0.04 0.02 -0.09 -0.04 0.95 0.88 3hp3D1 CYS 50 H -0.08 0.18 0.22 -0.55 8.50 8.27 3hp3D1 CYS 50 HA 0.03 0.21 0.92 -0.75 4.58 4.99 3hp3D1 CYS 50 HB2 -0.08 0.15 0.33 -0.04 2.97 3.32 3hp3D1 CYS 50 HB3 0.19 0.01 0.03 -0.04 2.97 3.16 3hp3D1 ILE 51 H -0.00 0.69 0.38 -0.55 8.25 8.77 3hp3D1 ILE 51 HA 0.04 0.17 1.14 -0.75 4.18 4.78 3hp3D1 ILE 51 HB -0.07 -0.03 -0.02 -0.04 1.89 1.72 3hp3D1 ILE 51 HG12 -0.01 0.07 -0.06 -0.04 1.49 1.44 3hp3D1 ILE 51 HG13 -0.13 -0.01 -0.07 -0.04 1.21 0.96 3hp3D1 ILE 51 HG23 0.08 0.03 -0.20 -0.04 0.93 0.80 3hp3D1 ILE 51 HD13 -0.03 -0.01 -0.16 -0.04 0.88 0.64 3hp3D1 ASP 52 H -0.14 0.20 0.15 -0.55 8.40 8.05 3hp3D1 ASP 52 HA -1.30 0.16 0.36 -0.75 4.63 3.10 3hp3D1 ASP 52 HB2 -0.10 0.09 0.13 -0.04 2.71 2.79 3hp3D1 ASP 52 HB3 -0.19 -0.12 0.16 -0.04 2.70 2.51 3hp3D1 PRO 53 HA -0.29 0.07 0.35 -0.51 4.44 4.06 3hp3D1 PRO 53 HB2 -0.18 0.03 -0.01 -0.04 2.28 2.08 3hp3D1 PRO 53 HB3 -0.18 0.03 0.07 -0.04 2.02 1.89 3hp3D1 PRO 53 HG2 -0.21 0.15 0.09 -0.04 2.03 2.02 3hp3D1 PRO 53 HG3 -0.28 0.01 0.16 -0.04 2.03 1.87 3hp3D1 PRO 53 HD2 -0.59 0.06 0.20 -0.04 3.68 3.31 3hp3D1 PRO 53 HD3 -1.34 0.18 0.29 -0.04 3.65 2.73 3hp3D1 LYS 54 H -0.26 0.04 -0.43 -0.55 8.42 7.21 3hp3D1 LYS 54 HA -0.12 0.14 0.50 -0.75 4.32 4.08 3hp3D1 LYS 54 HB2 -0.11 -0.04 -0.04 -0.04 1.87 1.63 3hp3D1 LYS 54 HB3 -0.07 0.01 0.03 -0.04 1.79 1.72 3hp3D1 LYS 54 HG2 -0.06 0.04 -0.01 -0.04 1.46 1.39 3hp3D1 LYS 54 HG3 -0.10 -0.03 -0.01 -0.04 1.46 1.28 3hp3D1 LYS 54 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.61 3hp3D1 LYS 54 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.62 3hp3D1 LEU 55 H -0.25 0.61 -0.31 -0.55 8.37 7.88 3hp3D1 LEU 55 HA -0.11 -0.02 0.34 -0.75 4.35 3.81 3hp3D1 LEU 55 HB2 -0.47 0.16 0.10 -0.04 1.64 1.39 3hp3D1 LEU 55 HB3 -0.46 -0.22 -0.02 -0.04 1.64 0.89 3hp3D1 LEU 55 HG -0.15 0.04 0.15 -0.04 1.64 1.63 3hp3D1 LEU 55 HD13 0.00 0.01 0.02 -0.04 0.93 0.93 3hp3D1 LEU 55 HD23 0.04 -0.02 0.08 -0.04 0.89 0.96 3hp3D1 LYS 56 H -0.01 0.13 0.20 -0.55 8.42 8.19 3hp3D1 LYS 56 HA -0.02 0.16 0.41 -0.75 4.32 4.12 3hp3D1 TRP 57 H 0.24 0.08 -0.08 -0.55 7.97 7.66 3hp3D1 TRP 57 HA 0.02 0.09 0.28 -0.75 4.62 4.25 3hp3D1 TRP 57 HB2 -0.00 0.07 0.05 -0.04 3.23 3.31 3hp3D1 TRP 57 HB3 -0.00 0.01 0.09 -0.04 3.23 3.28 3hp3D1 TRP 57 HD1 -0.02 -0.03 0.05 -0.04 7.22 7.18 3hp3D1 TRP 57 HE1 -0.04 0.23 0.04 -0.04 10.20 10.39 3hp3D1 TRP 57 HE3 -0.09 -0.00 -0.24 -0.04 7.59 7.22 3hp3D1 TRP 57 HZ2 -0.06 0.05 -0.20 -0.04 7.44 7.19 3hp3D1 TRP 57 HZ3 -0.35 0.07 -0.09 -0.04 7.13 6.71 3hp3D1 TRP 57 HH2 -0.14 0.06 -0.13 -0.04 7.19 6.94 3hp3D1 ILE 58 H -1.04 0.06 -0.30 -0.55 8.25 6.41 3hp3D1 ILE 58 HA -0.71 0.05 0.42 -0.75 4.18 3.19 3hp3D1 ILE 58 HB -0.55 0.17 0.02 -0.04 1.89 1.49 3hp3D1 ILE 58 HG12 -2.10 -0.14 -0.03 -0.04 1.49 -0.83 3hp3D1 ILE 58 HG13 -0.75 0.08 -0.10 -0.04 1.21 0.40 3hp3D1 ILE 58 HG23 -0.33 0.00 -0.14 -0.04 0.93 0.43 3hp3D1 ILE 58 HD13 -1.14 0.01 -0.09 -0.04 0.88 -0.38 3hp3D1 GLN 59 H -0.21 0.59 -0.20 -0.55 8.47 8.11 3hp3D1 GLN 59 HA -0.09 0.02 0.36 -0.75 4.36 3.90 3hp3D1 GLN 59 HB2 -0.06 0.12 0.16 -0.04 2.15 2.34 3hp3D1 GLN 59 HB3 -0.05 -0.09 0.01 -0.04 2.02 1.85 3hp3D1 GLN 59 HG2 -0.16 0.13 -0.05 -0.04 2.40 2.28 3hp3D1 GLN 59 HG3 -0.09 0.03 -0.10 -0.04 2.39 2.19 3hp3D1 GLN 59 HE21 -0.07 -0.08 -0.04 -0.04 6.97 6.74 3hp3D1 GLN 59 HE22 -0.08 -0.02 0.04 -0.04 7.69 7.58 3hp3D1 GLU 60 H 0.02 0.59 -0.01 -0.55 8.60 8.65 3hp3D1 GLU 60 HA 0.02 -0.01 0.46 -0.75 4.29 4.02 3hp3D1 GLU 60 HB2 0.12 0.05 0.10 -0.04 2.09 2.31 3hp3D1 GLU 60 HB3 0.09 -0.01 -0.05 -0.04 1.99 1.99 3hp3D1 GLU 60 HG2 0.04 -0.02 0.03 -0.04 2.34 2.35 3hp3D1 GLU 60 HG3 0.03 0.02 0.04 -0.04 2.34 2.39 3hp3D1 TYR 61 H 0.18 0.54 -0.28 -0.55 8.29 8.17 3hp3D1 TYR 61 HA 0.06 0.02 0.45 -0.75 4.56 4.34 3hp3D1 TYR 61 HB2 0.20 0.04 0.12 -0.04 3.06 3.39 3hp3D1 TYR 61 HB3 -0.02 0.12 0.19 -0.04 2.98 3.24 3hp3D1 TYR 61 HD2 0.05 -0.00 -0.06 -0.04 7.15 7.10 3hp3D1 TYR 61 HE2 0.03 0.01 -0.04 -0.04 6.85 6.80 3hp3D1 LEU 62 H 0.06 0.59 -0.07 -0.55 8.37 8.40 3hp3D1 LEU 62 HA -0.08 0.03 0.44 -0.75 4.35 3.99 3hp3D1 LEU 62 HB2 -0.03 0.17 0.18 -0.04 1.64 1.92 3hp3D1 LEU 62 HB3 -0.04 -0.08 -0.01 -0.04 1.64 1.47 3hp3D1 LEU 62 HG 0.03 0.10 0.04 -0.04 1.64 1.77 3hp3D1 LEU 62 HD13 -0.06 -0.01 -0.05 -0.04 0.93 0.77 3hp3D1 LEU 62 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 3hp3D1 GLU 63 H -0.02 0.61 -0.12 -0.55 8.60 8.52 3hp3D1 GLU 63 HA -0.03 -0.17 0.42 -0.75 4.29 3.76 3hp3D1 GLU 63 HB2 -0.01 0.11 0.21 -0.04 2.09 2.36 3hp3D1 GLU 63 HB3 -0.02 -0.04 -0.01 -0.04 1.99 1.88 3hp3D1 GLU 63 HG2 -0.02 -0.14 0.03 -0.04 2.34 2.17 3hp3D1 GLU 63 HG3 -0.02 0.26 0.03 -0.04 2.34 2.57 3hp3D1 LYS 64 H -0.04 0.71 -0.06 -0.55 8.42 8.47 3hp3D1 LYS 64 HA -0.04 -0.01 0.32 -0.75 4.32 3.84 3hp3D1 LYS 64 HB2 -0.05 0.16 0.18 -0.04 1.87 2.12 3hp3D1 LYS 64 HB3 -0.06 0.00 -0.02 -0.04 1.79 1.68 3hp3D1 LYS 64 HG2 0.01 -0.02 0.02 -0.04 1.46 1.42 3hp3D1 LYS 64 HG3 -0.01 -0.03 0.04 -0.04 1.46 1.41 3hp3D1 ALA 65 H -0.17 0.37 -0.34 -0.55 8.40 7.70 3hp3D1 ALA 65 HA -0.13 0.06 0.43 -0.75 4.34 3.94 3hp3D1 ALA 65 HB3 -0.28 -0.01 0.10 -0.04 1.41 1.17 3hp3D1 LEU 66 H -0.08 0.50 -0.01 -0.55 8.37 8.23 3hp3D1 LEU 66 HA -0.05 0.19 0.54 -0.75 4.35 4.28 3hp3D1 LEU 66 HB2 -0.05 0.01 0.09 -0.04 1.64 1.66 3hp3D1 LEU 66 HB3 -0.03 -0.07 0.02 -0.04 1.64 1.51 3hp3D1 LEU 66 HG -0.07 0.01 0.02 -0.04 1.64 1.55 3hp3D1 LEU 66 HD13 -0.03 -0.02 -0.00 -0.04 0.93 0.84 3hp3D1 LEU 66 HD23 -0.04 0.02 -0.06 -0.04 0.89 0.77 3hp3D1 ASN 67 H -0.04 0.71 0.03 -0.55 8.53 8.68 3hp3D1 ASN 67 HA -0.03 0.10 0.20 -0.75 4.76 4.28 3hp3D1 ASN 67 HB2 -0.02 0.38 0.64 -0.04 2.88 3.84 3hp3D1 ASN 67 HB3 -0.02 -0.10 0.13 -0.04 2.79 2.76 3hp3D1 ASN 67 HD21 -0.02 -0.03 -0.02 -0.04 7.03 6.93 3hp3D1 ASN 67 HD22 -0.01 -0.06 0.03 -0.04 7.74 7.65