============================================================================= 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 6.355 8.031 78.602 -99.200 -91.000 PHE 10 1.000 -4.292 -2.161 67.708 -99.200 -91.000 PHE 11 1.000 -1.132 4.694 65.362 -99.200 -91.000 HIS 14 0.900 -10.036 -2.211 58.201 -99.200 -91.000 HIS 22 0.900 -13.982 13.572 72.532 -99.200 -91.000 TRP 54 1.040 -12.535 8.936 58.350 -99.200 -91.000 TRP6 54 1.020 -12.747 9.958 60.478 -99.200 -91.000 TYR 58 0.840 -10.150 16.641 62.285 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hp3J1 SER 4 HA 0.01 -0.12 0.20 -0.75 4.49 3.83 3hp3J1 SER 4 HB2 0.01 -0.03 0.04 -0.04 3.95 3.93 3hp3J1 SER 4 HB3 0.01 0.02 0.08 -0.04 3.93 4.00 3hp3J1 LEU 5 H 0.03 0.04 0.06 -0.55 8.37 7.94 3hp3J1 LEU 5 HA 0.05 -0.11 0.42 -0.75 4.35 3.96 3hp3J1 SER 6 H 0.05 0.03 0.03 -0.55 8.46 8.02 3hp3J1 SER 6 HA 0.03 0.16 0.61 -0.75 4.49 4.54 3hp3J1 SER 6 HB2 0.05 -0.00 0.03 -0.04 3.95 3.98 3hp3J1 SER 6 HB3 0.03 0.03 0.06 -0.04 3.93 4.01 3hp3J1 TYR 7 H 0.16 -0.01 -0.05 -0.55 8.29 7.83 3hp3J1 TYR 7 HA -0.00 0.15 0.68 -0.75 4.56 4.63 3hp3J1 TYR 7 HB2 0.00 -0.02 -0.01 -0.04 3.06 2.99 3hp3J1 TYR 7 HB3 0.00 -0.06 0.06 -0.04 2.98 2.94 3hp3J1 TYR 7 HD2 0.00 -0.03 -0.13 -0.04 7.15 6.95 3hp3J1 TYR 7 HE2 0.00 0.01 -0.11 -0.04 6.85 6.72 3hp3J1 ARG 8 H -0.61 0.28 0.14 -0.55 8.46 7.72 3hp3J1 ARG 8 HA -0.21 0.09 0.74 -0.75 4.34 4.21 3hp3J1 ARG 8 HB2 -0.12 0.02 -0.03 -0.04 1.90 1.73 3hp3J1 ARG 8 HB3 -0.10 0.11 -0.28 -0.04 1.80 1.49 3hp3J1 ARG 8 HG2 -0.17 -0.08 -0.02 -0.04 1.67 1.36 3hp3J1 ARG 8 HG3 -0.15 0.07 -0.26 -0.04 1.67 1.29 3hp3J1 ARG 8 HD2 -0.06 -0.02 -0.09 -0.04 3.22 3.00 3hp3J1 ARG 8 HD3 -0.05 0.10 -0.12 -0.04 3.22 3.11 3hp3J1 CYS 9 H -0.16 0.11 0.08 -0.55 8.50 7.99 3hp3J1 CYS 9 HA -0.19 0.12 0.49 -0.75 4.58 4.24 3hp3J1 CYS 9 HB2 -0.06 0.04 0.07 -0.04 2.97 2.99 3hp3J1 CYS 9 HB3 -0.04 -0.01 0.07 -0.04 2.97 2.94 3hp3J1 PRO 10 HA -0.11 0.13 0.25 -0.51 4.44 4.20 3hp3J1 PRO 10 HB2 -0.07 -0.01 -0.04 -0.04 2.28 2.11 3hp3J1 PRO 10 HB3 -0.06 0.03 0.07 -0.04 2.02 2.01 3hp3J1 PRO 10 HG2 -0.02 -0.03 0.02 -0.04 2.03 1.96 3hp3J1 PRO 10 HG3 -0.05 0.08 0.06 -0.04 2.03 2.08 3hp3J1 PRO 10 HD2 -0.04 0.10 0.12 -0.04 3.68 3.81 3hp3J1 PRO 10 HD3 -0.07 0.13 0.20 -0.04 3.65 3.87 3hp3J1 CYS 11 H -0.13 0.10 -0.40 -0.55 8.50 7.52 3hp3J1 CYS 11 HA -0.31 0.12 0.89 -0.75 4.58 4.53 3hp3J1 CYS 11 HB2 -0.31 0.00 0.03 -0.04 2.97 2.66 3hp3J1 CYS 11 HB3 -0.93 0.06 -0.07 -0.04 2.97 1.98 3hp3J1 ARG 12 H -0.27 0.16 0.17 -0.55 8.46 7.97 3hp3J1 ARG 12 HA -0.08 0.14 0.54 -0.75 4.34 4.18 3hp3J1 PHE 13 H -0.54 0.22 0.08 -0.55 8.34 7.55 3hp3J1 PHE 13 HA -0.19 0.12 0.23 -0.75 4.62 4.03 3hp3J1 PHE 13 HB2 -0.02 -0.05 0.14 -0.04 3.15 3.19 3hp3J1 PHE 13 HB3 -0.06 0.19 -0.02 -0.04 3.06 3.12 3hp3J1 PHE 13 HD2 -0.04 0.07 -0.28 -0.04 7.28 6.99 3hp3J1 PHE 13 HE2 -0.02 -0.02 -0.11 -0.04 7.38 7.19 3hp3J1 PHE 13 HZ -0.02 0.00 -0.06 -0.04 7.32 7.20 3hp3J1 PHE 14 H 0.37 0.22 0.10 -0.55 8.34 8.47 3hp3J1 PHE 14 HA -0.15 0.25 0.81 -0.75 4.62 4.78 3hp3J1 PHE 14 HB2 0.01 -0.03 -0.03 -0.04 3.15 3.06 3hp3J1 PHE 14 HB3 -0.04 -0.03 -0.43 -0.04 3.06 2.52 3hp3J1 PHE 14 HD2 -0.03 -0.00 -0.25 -0.04 7.28 6.96 3hp3J1 PHE 14 HE2 -0.03 -0.00 -0.06 -0.04 7.38 7.25 3hp3J1 PHE 14 HZ -0.03 0.05 -0.06 -0.04 7.32 7.23 3hp3J1 GLU 15 H 0.02 0.81 0.34 -0.55 8.60 9.23 3hp3J1 GLU 15 HA 0.18 0.11 0.80 -0.75 4.29 4.62 3hp3J1 GLU 15 HB2 0.06 0.04 0.20 -0.04 2.09 2.35 3hp3J1 GLU 15 HB3 0.11 -0.12 0.09 -0.04 1.99 2.03 3hp3J1 GLU 15 HG2 0.15 0.01 -0.06 -0.04 2.34 2.40 3hp3J1 GLU 15 HG3 -0.07 0.06 0.10 -0.04 2.34 2.38 3hp3J1 SER 16 H -0.06 0.24 0.16 -0.55 8.46 8.26 3hp3J1 SER 16 HA -0.02 0.16 0.90 -0.75 4.49 4.78 3hp3J1 SER 16 HB2 -0.13 0.02 0.19 -0.04 3.95 3.99 3hp3J1 SER 16 HB3 -0.05 -0.01 -0.01 -0.04 3.93 3.82 3hp3J1 HIS 17 H 0.07 -0.06 -0.14 -0.55 8.41 7.74 3hp3J1 HIS 17 HA 0.09 0.26 0.82 -0.75 4.63 5.05 3hp3J1 HIS 17 HB2 0.07 -0.03 -0.01 -0.04 3.26 3.25 3hp3J1 HIS 17 HB3 0.05 0.02 0.07 -0.04 3.20 3.30 3hp3J1 HIS 17 HD2 0.05 -0.00 -0.05 -0.04 6.97 6.92 3hp3J1 HIS 17 HE1 0.03 0.01 -0.01 -0.04 7.75 7.75 3hp3J1 VAL 18 H 0.15 -0.06 -0.03 -0.55 8.24 7.76 3hp3J1 VAL 18 HA 0.11 0.03 0.46 -0.75 4.13 3.98 3hp3J1 VAL 18 HB 0.14 0.09 -0.04 -0.04 2.12 2.26 3hp3J1 VAL 18 HG13 0.08 -0.01 -0.01 -0.04 0.97 0.99 3hp3J1 VAL 18 HG23 0.21 -0.00 -0.04 -0.04 0.95 1.07 3hp3J1 ALA 19 H 0.00 0.07 0.16 -0.55 8.40 8.09 3hp3J1 ALA 19 HA -0.08 0.17 0.68 -0.75 4.34 4.36 3hp3J1 ALA 19 HB3 -0.13 0.01 0.08 -0.04 1.41 1.32 3hp3J1 ARG 20 H -0.87 0.14 0.11 -0.55 8.46 7.30 3hp3J1 ARG 20 HA -2.71 0.10 0.25 -0.75 4.34 1.22 3hp3J1 ALA 21 H -0.35 0.08 -0.01 -0.55 8.40 7.58 3hp3J1 ALA 21 HA -0.19 0.16 0.21 -0.75 4.34 3.78 3hp3J1 ALA 21 HB3 -0.13 0.01 0.08 -0.04 1.41 1.34 3hp3J1 ASN 22 H -0.25 0.21 -0.90 -0.55 8.53 7.05 3hp3J1 ASN 22 HA -0.07 0.09 0.52 -0.75 4.76 4.54 3hp3J1 ASN 22 HB2 -0.07 0.22 0.01 -0.04 2.88 3.00 3hp3J1 ASN 22 HB3 -0.03 -0.11 0.06 -0.04 2.79 2.67 3hp3J1 ASN 22 HD21 -0.06 0.03 -0.07 -0.04 7.03 6.89 3hp3J1 ASN 22 HD22 -0.06 0.08 -0.13 -0.04 7.74 7.59 3hp3J1 VAL 23 H -0.13 0.42 -0.05 -0.55 8.24 7.92 3hp3J1 VAL 23 HA -0.02 0.09 0.50 -0.75 4.13 3.94 3hp3J1 VAL 23 HB 0.02 -0.09 -0.11 -0.04 2.12 1.91 3hp3J1 VAL 23 HG13 0.13 0.00 -0.15 -0.04 0.97 0.91 3hp3J1 VAL 23 HG23 0.04 0.09 -0.13 -0.04 0.95 0.91 3hp3J1 LYS 24 H -0.04 0.77 0.32 -0.55 8.42 8.91 3hp3J1 LYS 24 HA 0.03 0.16 0.74 -0.75 4.32 4.49 3hp3J1 HIS 25 H -0.20 0.07 0.21 -0.55 8.41 7.95 3hp3J1 HIS 25 HA 0.02 0.12 0.52 -0.75 4.63 4.53 3hp3J1 HIS 25 HB2 0.03 0.06 0.04 -0.04 3.26 3.34 3hp3J1 HIS 25 HB3 0.02 0.12 -0.12 -0.04 3.20 3.17 3hp3J1 HIS 25 HD2 0.02 0.05 -0.29 -0.04 6.97 6.70 3hp3J1 HIS 25 HE1 0.01 0.03 -0.01 -0.04 7.75 7.73 3hp3J1 LEU 26 H 0.05 0.18 0.10 -0.55 8.37 8.14 3hp3J1 LEU 26 HA -0.05 0.17 0.79 -0.75 4.35 4.51 3hp3J1 LEU 26 HB2 -0.15 0.02 0.05 -0.04 1.64 1.52 3hp3J1 LEU 26 HB3 -0.11 0.02 -0.07 -0.04 1.64 1.43 3hp3J1 LEU 26 HG -0.06 -0.05 -0.12 -0.04 1.64 1.36 3hp3J1 LEU 26 HD13 -0.73 0.01 -0.07 -0.04 0.93 0.09 3hp3J1 LEU 26 HD23 -0.05 -0.00 -0.15 -0.04 0.89 0.65 3hp3J1 LYS 27 H 0.01 0.59 0.35 -0.55 8.42 8.81 3hp3J1 LYS 27 HA 0.09 0.14 0.81 -0.75 4.32 4.61 3hp3J1 LYS 27 HB2 0.14 0.03 -0.03 -0.04 1.87 1.96 3hp3J1 LYS 27 HB3 0.05 0.03 0.13 -0.04 1.79 1.95 3hp3J1 ILE 28 H 0.06 0.19 0.10 -0.55 8.25 8.05 3hp3J1 ILE 28 HA 0.03 0.27 1.12 -0.75 4.18 4.85 3hp3J1 ILE 28 HB 0.04 -0.01 0.14 -0.04 1.89 2.03 3hp3J1 ILE 28 HG12 0.04 0.01 -0.10 -0.04 1.49 1.41 3hp3J1 ILE 28 HG13 0.08 -0.06 -0.23 -0.04 1.21 0.96 3hp3J1 ILE 28 HG23 0.03 -0.00 -0.17 -0.04 0.93 0.74 3hp3J1 ILE 28 HD13 0.05 0.00 -0.05 -0.04 0.88 0.85 3hp3J1 LEU 29 H 0.03 0.64 0.26 -0.55 8.37 8.75 3hp3J1 LEU 29 HA 0.03 0.02 0.46 -0.75 4.35 4.10 3hp3J1 ASN 30 H 0.03 0.15 0.08 -0.55 8.53 8.24 3hp3J1 ASN 30 HA 0.03 0.18 0.77 -0.75 4.76 4.99 3hp3J1 ASN 30 HB2 0.02 0.06 -0.13 -0.04 2.88 2.79 3hp3J1 ASN 30 HB3 0.02 -0.02 0.19 -0.04 2.79 2.95 3hp3J1 ASN 30 HD21 0.01 -0.02 -0.01 -0.04 7.03 6.97 3hp3J1 ASN 30 HD22 0.02 -0.01 0.02 -0.04 7.74 7.73 3hp3J1 THR 31 H 0.05 0.18 -0.08 -0.55 8.28 7.89 3hp3J1 THR 31 HA 0.06 0.16 0.68 -0.75 4.39 4.54 3hp3J1 THR 31 HB 0.17 0.09 0.06 -0.04 4.32 4.61 3hp3J1 THR 31 HG23 0.04 -0.02 -0.05 -0.04 1.22 1.15 3hp3J1 PRO 32 HA 0.03 0.03 0.44 -0.51 4.44 4.43 3hp3J1 PRO 32 HB2 -0.09 0.03 0.01 -0.04 2.28 2.18 3hp3J1 PRO 32 HB3 -0.03 0.02 0.09 -0.04 2.02 2.05 3hp3J1 PRO 32 HG2 -0.03 0.04 0.08 -0.04 2.03 2.07 3hp3J1 PRO 32 HG3 0.00 0.06 0.09 -0.04 2.03 2.14 3hp3J1 PRO 32 HD2 0.16 0.10 0.17 -0.04 3.68 4.07 3hp3J1 PRO 32 HD3 0.07 0.14 0.25 -0.04 3.65 4.07 3hp3J1 ASN 33 H 0.04 0.13 0.16 -0.55 8.53 8.31 3hp3J1 ASN 33 HA 0.05 -0.01 0.31 -0.75 4.76 4.35 3hp3J1 ASN 33 HB2 0.02 -0.08 -0.41 -0.04 2.88 2.37 3hp3J1 ASN 33 HB3 0.22 0.13 -0.03 -0.04 2.79 3.07 3hp3J1 ASN 33 HD21 0.04 -0.02 0.05 -0.04 7.03 7.06 3hp3J1 ASN 33 HD22 0.06 0.03 0.18 -0.04 7.74 7.96 3hp3J1 CYS 34 H 0.08 0.31 -0.50 -0.55 8.50 7.84 3hp3J1 CYS 34 HA 0.06 0.11 0.88 -0.75 4.58 4.87 3hp3J1 CYS 34 HB2 0.07 0.03 -0.14 -0.04 2.97 2.88 3hp3J1 CYS 34 HB3 0.03 0.02 0.00 -0.04 2.97 2.99 3hp3J1 ALA 35 H 0.04 0.08 0.11 -0.55 8.40 8.09 3hp3J1 ALA 35 HA 0.03 0.05 0.56 -0.75 4.34 4.22 3hp3J1 ALA 35 HB3 0.03 0.00 0.09 -0.04 1.41 1.50 3hp3J1 LEU 36 H 0.02 0.04 0.16 -0.55 8.37 8.03 3hp3J1 LEU 36 HA 0.03 0.32 0.62 -0.75 4.35 4.56 3hp3J1 LEU 36 HB2 0.00 -0.06 0.09 -0.04 1.64 1.62 3hp3J1 LEU 36 HB3 0.01 -0.01 -0.01 -0.04 1.64 1.59 3hp3J1 LEU 36 HG 0.01 0.07 0.05 -0.04 1.64 1.73 3hp3J1 LEU 36 HD13 0.00 -0.02 0.08 -0.04 0.93 0.95 3hp3J1 LEU 36 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.83 3hp3J1 GLN 37 H 0.04 0.44 0.28 -0.55 8.47 8.67 3hp3J1 GLN 37 HA 0.08 0.11 0.80 -0.75 4.36 4.60 3hp3J1 GLN 37 HB2 0.07 -0.01 0.02 -0.04 2.15 2.19 3hp3J1 GLN 37 HB3 0.15 -0.01 -0.06 -0.04 2.02 2.05 3hp3J1 GLN 37 HG2 0.50 -0.04 -0.02 -0.04 2.40 2.79 3hp3J1 GLN 37 HG3 0.16 0.26 -0.38 -0.04 2.39 2.39 3hp3J1 GLN 37 HE21 0.05 -0.09 -0.01 -0.04 6.97 6.89 3hp3J1 GLN 37 HE22 0.13 -0.01 -0.09 -0.04 7.69 7.68 3hp3J1 ILE 38 H 0.07 0.21 0.20 -0.55 8.25 8.17 3hp3J1 ILE 38 HA 0.01 0.24 0.86 -0.75 4.18 4.53 3hp3J1 ILE 38 HB -0.03 -0.01 0.19 -0.04 1.89 2.00 3hp3J1 ILE 38 HG12 -0.05 -0.02 0.04 -0.04 1.49 1.43 3hp3J1 ILE 38 HG13 -0.10 0.00 -0.03 -0.04 1.21 1.05 3hp3J1 ILE 38 HG23 -0.09 -0.01 -0.11 -0.04 0.93 0.68 3hp3J1 ILE 38 HD13 0.01 0.01 -0.12 -0.04 0.88 0.73 3hp3J1 VAL 39 H -0.00 0.70 0.40 -0.55 8.24 8.79 3hp3J1 VAL 39 HA -0.03 0.25 1.11 -0.75 4.13 4.70 3hp3J1 VAL 39 HB -0.02 -0.04 0.13 -0.04 2.12 2.15 3hp3J1 VAL 39 HG13 -0.06 0.00 -0.21 -0.04 0.97 0.66 3hp3J1 VAL 39 HG23 -0.02 0.01 -0.26 -0.04 0.95 0.65 3hp3J1 ALA 40 H -0.04 0.46 0.29 -0.55 8.40 8.57 3hp3J1 ALA 40 HA -0.15 0.42 1.13 -0.75 4.34 4.99 3hp3J1 ALA 40 HB3 -0.01 -0.03 -0.06 -0.04 1.41 1.27 3hp3J1 ARG 41 H -0.30 0.21 0.25 -0.55 8.46 8.07 3hp3J1 ARG 41 HA -0.08 0.23 0.80 -0.75 4.34 4.54 3hp3J1 LEU 42 H -0.03 0.65 0.04 -0.55 8.37 8.49 3hp3J1 LEU 42 HA -0.02 0.16 0.53 -0.75 4.35 4.27 3hp3J1 LEU 42 HB2 -0.01 -0.10 0.09 -0.04 1.64 1.58 3hp3J1 LEU 42 HB3 -0.01 -0.13 0.10 -0.04 1.64 1.56 3hp3J1 LEU 42 HG -0.00 0.06 -0.06 -0.04 1.64 1.60 3hp3J1 LEU 42 HD13 0.01 0.01 -0.04 -0.04 0.93 0.87 3hp3J1 LEU 42 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.79 3hp3J1 LYS 43 H -0.02 0.89 0.41 -0.55 8.42 9.14 3hp3J1 LYS 43 HA -0.00 0.13 0.64 -0.75 4.32 4.34 3hp3J1 ASN 44 H -0.01 0.05 0.04 -0.55 8.53 8.06 3hp3J1 ASN 44 HA -0.01 0.19 0.38 -0.75 4.76 4.57 3hp3J1 ASN 44 HB2 -0.00 0.05 0.04 -0.04 2.88 2.92 3hp3J1 ASN 44 HB3 -0.01 0.04 0.08 -0.04 2.79 2.86 3hp3J1 ASN 44 HD21 0.00 -0.02 -0.01 -0.04 7.03 6.96 3hp3J1 ASN 44 HD22 0.00 0.06 -0.10 -0.04 7.74 7.66 3hp3J1 ASN 45 H -0.00 -0.17 -0.28 -0.55 8.53 7.53 3hp3J1 ASN 45 HA -0.00 0.22 0.51 -0.75 4.76 4.74 3hp3J1 ASN 45 HB2 0.00 0.05 0.15 -0.04 2.88 3.04 3hp3J1 ASN 45 HB3 0.00 0.11 -0.17 -0.04 2.79 2.69 3hp3J1 ASN 45 HD21 0.00 0.01 -0.04 -0.04 7.03 6.96 3hp3J1 ASN 45 HD22 0.00 0.07 -0.02 -0.04 7.74 7.76 3hp3J1 ASN 46 H -0.00 0.01 -0.19 -0.55 8.53 7.80 3hp3J1 ASN 46 HA -0.00 0.30 0.32 -0.75 4.76 4.62 3hp3J1 ASN 46 HB2 0.00 -0.02 -0.34 -0.04 2.88 2.48 3hp3J1 ASN 46 HB3 0.00 0.08 0.07 -0.04 2.79 2.91 3hp3J1 ASN 46 HD21 0.02 -0.02 0.02 -0.04 7.03 7.01 3hp3J1 ASN 46 HD22 0.01 0.01 0.00 -0.04 7.74 7.73 3hp3J1 ARG 47 H -0.01 -0.08 -0.60 -0.55 8.46 7.22 3hp3J1 ARG 47 HA -0.01 0.10 0.49 -0.75 4.34 4.16 3hp3J1 GLN 48 H -0.03 0.15 0.24 -0.55 8.47 8.29 3hp3J1 GLN 48 HA -0.06 0.16 0.78 -0.75 4.36 4.49 3hp3J1 GLN 48 HB2 -0.03 0.01 0.17 -0.04 2.15 2.26 3hp3J1 GLN 48 HB3 -0.05 -0.01 0.06 -0.04 2.02 1.98 3hp3J1 GLN 48 HG2 -0.05 -0.03 -0.12 -0.04 2.40 2.16 3hp3J1 GLN 48 HG3 -0.08 0.04 -0.20 -0.04 2.39 2.12 3hp3J1 GLN 48 HE21 0.04 -0.00 -0.04 -0.04 6.97 6.93 3hp3J1 GLN 48 HE22 -0.08 0.00 -0.14 -0.04 7.69 7.44 3hp3J1 VAL 49 H -0.06 0.85 0.42 -0.55 8.24 8.91 3hp3J1 VAL 49 HA -0.11 0.16 0.87 -0.75 4.13 4.29 3hp3J1 VAL 49 HB -0.06 -0.00 0.03 -0.04 2.12 2.05 3hp3J1 VAL 49 HG13 -0.04 -0.00 -0.20 -0.04 0.97 0.69 3hp3J1 VAL 49 HG23 -0.00 -0.01 -0.07 -0.04 0.95 0.82 3hp3J1 CYS 50 H -0.22 0.16 0.23 -0.55 8.50 8.12 3hp3J1 CYS 50 HA -0.04 0.29 0.99 -0.75 4.58 5.07 3hp3J1 CYS 50 HB2 -0.45 0.12 0.30 -0.04 2.97 2.89 3hp3J1 CYS 50 HB3 -0.23 0.03 0.05 -0.04 2.97 2.78 3hp3J1 ILE 51 H 0.09 0.59 0.33 -0.55 8.25 8.72 3hp3J1 ILE 51 HA 0.07 0.19 0.87 -0.75 4.18 4.57 3hp3J1 ILE 51 HB -0.07 -0.03 -0.02 -0.04 1.89 1.72 3hp3J1 ILE 51 HG12 0.03 0.01 -0.33 -0.04 1.49 1.17 3hp3J1 ILE 51 HG13 -0.00 0.02 -0.08 -0.04 1.21 1.10 3hp3J1 ILE 51 HG23 -0.08 0.03 -0.08 -0.04 0.93 0.76 3hp3J1 ILE 51 HD13 0.09 -0.01 -0.13 -0.04 0.88 0.79 3hp3J1 ASP 52 H 0.04 0.46 0.09 -0.55 8.40 8.45 3hp3J1 ASP 52 HA -0.21 0.14 0.55 -0.75 4.63 4.35 3hp3J1 ASP 52 HB2 0.03 0.04 -0.20 -0.04 2.71 2.54 3hp3J1 ASP 52 HB3 -0.04 -0.01 0.11 -0.04 2.70 2.71 3hp3J1 PRO 53 HA -0.20 0.06 0.31 -0.51 4.44 4.10 3hp3J1 PRO 53 HB2 -0.17 0.03 -0.03 -0.04 2.28 2.07 3hp3J1 PRO 53 HB3 -0.15 0.04 0.05 -0.04 2.02 1.93 3hp3J1 PRO 53 HG2 -0.30 0.07 0.09 -0.04 2.03 1.85 3hp3J1 PRO 53 HG3 -0.22 0.04 0.12 -0.04 2.03 1.92 3hp3J1 PRO 53 HD2 -0.40 0.06 0.21 -0.04 3.68 3.51 3hp3J1 PRO 53 HD3 -0.52 0.33 0.43 -0.04 3.65 3.84 3hp3J1 LYS 54 H -0.14 0.07 -0.37 -0.55 8.42 7.42 3hp3J1 LYS 54 HA -0.09 0.12 0.41 -0.75 4.32 4.00 3hp3J1 LEU 55 H -0.16 0.43 -0.46 -0.55 8.37 7.63 3hp3J1 LEU 55 HA -0.04 0.06 0.54 -0.75 4.35 4.16 3hp3J1 LEU 55 HB2 -0.36 0.07 0.10 -0.04 1.64 1.41 3hp3J1 LEU 55 HB3 -0.19 -0.14 -0.02 -0.04 1.64 1.25 3hp3J1 LEU 55 HG -0.07 0.06 0.08 -0.04 1.64 1.67 3hp3J1 LEU 55 HD13 0.12 -0.02 -0.04 -0.04 0.93 0.96 3hp3J1 LEU 55 HD23 0.06 0.04 -0.04 -0.04 0.89 0.90 3hp3J1 LYS 56 H 0.03 0.20 0.20 -0.55 8.42 8.30 3hp3J1 LYS 56 HA -0.00 0.13 0.29 -0.75 4.32 3.98 3hp3J1 LYS 56 HB2 0.13 -0.05 0.16 -0.04 1.87 2.07 3hp3J1 LYS 56 HB3 0.09 0.03 0.00 -0.04 1.79 1.87 3hp3J1 LYS 56 HG2 0.03 0.04 0.08 -0.04 1.46 1.57 3hp3J1 LYS 56 HG3 0.04 0.04 0.15 -0.04 1.46 1.65 3hp3J1 LYS 56 HD2 0.08 -0.03 0.05 -0.04 1.69 1.75 3hp3J1 LYS 56 HD3 0.05 0.01 0.03 -0.04 1.68 1.73 3hp3J1 TRP 57 H 0.25 0.10 -0.15 -0.55 7.97 7.62 3hp3J1 TRP 57 HA 0.03 0.11 0.40 -0.75 4.62 4.41 3hp3J1 TRP 57 HB2 0.02 0.05 0.06 -0.04 3.23 3.32 3hp3J1 TRP 57 HB3 0.02 0.00 0.08 -0.04 3.23 3.29 3hp3J1 TRP 57 HD1 0.01 -0.02 0.00 -0.04 7.22 7.17 3hp3J1 TRP 57 HE1 -0.00 0.35 -0.04 -0.04 10.20 10.47 3hp3J1 TRP 57 HE3 -0.02 0.00 -0.21 -0.04 7.59 7.32 3hp3J1 TRP 57 HZ2 -0.04 0.06 -0.30 -0.04 7.44 7.11 3hp3J1 TRP 57 HZ3 -0.17 0.03 -0.11 -0.04 7.13 6.83 3hp3J1 TRP 57 HH2 -0.10 -0.01 -0.14 -0.04 7.19 6.90 3hp3J1 ILE 58 H -0.94 0.15 -0.30 -0.55 8.25 6.61 3hp3J1 ILE 58 HA -0.54 0.04 0.55 -0.75 4.18 3.47 3hp3J1 ILE 58 HB -0.60 0.18 0.06 -0.04 1.89 1.48 3hp3J1 ILE 58 HG12 -2.52 -0.09 -0.11 -0.04 1.49 -1.27 3hp3J1 ILE 58 HG13 -0.78 0.03 -0.12 -0.04 1.21 0.31 3hp3J1 ILE 58 HG23 -0.26 0.01 -0.16 -0.04 0.93 0.48 3hp3J1 ILE 58 HD13 -0.74 -0.00 -0.08 -0.04 0.88 0.01 3hp3J1 GLN 59 H -0.17 0.50 -0.16 -0.55 8.47 8.09 3hp3J1 GLN 59 HA -0.07 0.05 0.42 -0.75 4.36 4.01 3hp3J1 GLN 59 HB2 -0.03 0.11 0.13 -0.04 2.15 2.32 3hp3J1 GLN 59 HB3 -0.03 -0.05 -0.03 -0.04 2.02 1.87 3hp3J1 GLN 59 HG2 -0.07 -0.02 -0.02 -0.04 2.40 2.24 3hp3J1 GLN 59 HG3 -0.10 0.19 -0.22 -0.04 2.39 2.23 3hp3J1 GLN 59 HE21 -0.03 -0.04 -0.01 -0.04 6.97 6.85 3hp3J1 GLN 59 HE22 -0.06 -0.08 -0.01 -0.04 7.69 7.50 3hp3J1 GLU 60 H 0.03 0.47 -0.10 -0.55 8.60 8.45 3hp3J1 GLU 60 HA 0.02 0.05 0.42 -0.75 4.29 4.03 3hp3J1 GLU 60 HB2 0.12 0.05 0.06 -0.04 2.09 2.27 3hp3J1 GLU 60 HB3 0.07 -0.01 0.01 -0.04 1.99 2.02 3hp3J1 GLU 60 HG2 0.04 -0.01 0.00 -0.04 2.34 2.33 3hp3J1 GLU 60 HG3 0.05 0.06 0.06 -0.04 2.34 2.47 3hp3J1 TYR 61 H 0.16 0.37 -0.30 -0.55 8.29 7.97 3hp3J1 TYR 61 HA 0.04 0.06 0.44 -0.75 4.56 4.36 3hp3J1 TYR 61 HB2 0.11 0.02 0.10 -0.04 3.06 3.25 3hp3J1 TYR 61 HB3 -0.08 0.05 0.18 -0.04 2.98 3.09 3hp3J1 TYR 61 HD2 0.01 0.03 -0.10 -0.04 7.15 7.05 3hp3J1 TYR 61 HE2 0.03 -0.00 -0.07 -0.04 6.85 6.76 3hp3J1 LEU 62 H 0.08 0.69 -0.12 -0.55 8.37 8.47 3hp3J1 LEU 62 HA -0.17 -0.01 0.43 -0.75 4.35 3.85 3hp3J1 LEU 62 HB2 -0.02 0.15 0.11 -0.04 1.64 1.83 3hp3J1 LEU 62 HB3 -0.03 -0.06 -0.00 -0.04 1.64 1.50 3hp3J1 LEU 62 HG 0.15 0.04 0.03 -0.04 1.64 1.82 3hp3J1 LEU 62 HD13 -0.05 -0.01 -0.06 -0.04 0.93 0.77 3hp3J1 LEU 62 HD23 0.06 -0.02 -0.03 -0.04 0.89 0.85 3hp3J1 GLU 63 H -0.04 0.45 -0.31 -0.55 8.60 8.17 3hp3J1 GLU 63 HA -0.04 0.00 0.46 -0.75 4.29 3.96 3hp3J1 LYS 64 H -0.10 0.39 -0.58 -0.55 8.42 7.58 3hp3J1 LYS 64 HA -0.07 0.05 0.74 -0.75 4.32 4.29 3hp3J1 ALA 65 H -0.17 0.33 -0.29 -0.55 8.40 7.72 3hp3J1 ALA 65 HA -0.34 0.21 0.79 -0.75 4.34 4.24 3hp3J1 ALA 65 HB3 -0.39 0.04 0.11 -0.04 1.41 1.13 3hp3J1 LEU 66 H -0.09 0.32 -0.62 -0.55 8.37 7.43 3hp3J1 LEU 66 HA -0.04 0.04 0.09 -0.75 4.35 3.68 3hp3J1 LEU 66 HB2 -0.04 0.18 0.02 -0.04 1.64 1.76 3hp3J1 LEU 66 HB3 -0.03 -0.02 0.09 -0.04 1.64 1.65 3hp3J1 LEU 66 HG -0.02 -0.01 -0.02 -0.04 1.64 1.55 3hp3J1 LEU 66 HD13 -0.02 -0.01 -0.00 -0.04 0.93 0.86 3hp3J1 LEU 66 HD23 -0.03 0.01 -0.12 -0.04 0.89 0.71