============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 13 1.000 4.390 -7.235 5.583 -99.200 -91.000 TYR 15 0.840 10.494 -2.754 8.393 -99.200 -91.000 PHE 24 1.000 18.809 -8.672 -5.671 -99.200 -91.000 TYR 28 0.840 15.995 5.980 -2.950 -99.200 -91.000 TYR 29 0.840 7.843 4.236 -3.506 -99.200 -91.000 PHE 42 1.000 17.543 0.196 0.208 -99.200 -91.000 TRP 58 1.040 21.256 -2.604 5.784 -99.200 -91.000 TRP6 58 1.020 19.953 -2.342 3.783 -99.200 -91.000 TYR 62 0.840 23.923 -0.803 0.709 -99.200 -91.000 TYR 64 0.840 25.366 10.935 1.822 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hunA17 ALA 1 HA -0.00 -0.07 0.17 -0.75 4.34 3.68 1hunA17 ALA 1 HB3 -0.00 -0.03 -0.00 -0.04 1.41 1.34 1hunA17 PRO 2 HA -0.00 -0.02 0.47 -0.51 4.44 4.38 1hunA17 PRO 2 HB2 -0.00 0.04 0.00 -0.04 2.28 2.28 1hunA17 PRO 2 HB3 -0.00 -0.02 0.09 -0.04 2.02 2.05 1hunA17 PRO 2 HG2 -0.00 -0.01 0.07 -0.04 2.03 2.06 1hunA17 PRO 2 HG3 -0.00 -0.02 0.07 -0.04 2.03 2.04 1hunA17 PRO 2 HD2 -0.00 0.17 0.15 -0.04 3.68 3.95 1hunA17 PRO 2 HD3 -0.00 0.03 0.15 -0.04 3.65 3.79 1hunA17 MET 3 H -0.00 0.05 0.24 -0.55 8.47 8.21 1hunA17 MET 3 HA -0.00 0.05 0.53 -0.75 4.52 4.35 1hunA17 MET 3 HB2 0.00 0.00 0.15 -0.04 2.15 2.26 1hunA17 MET 3 HB3 0.00 0.08 0.10 -0.04 2.03 2.17 1hunA17 MET 3 HG2 0.00 -0.01 0.02 -0.04 2.63 2.60 1hunA17 MET 3 HG3 0.00 -0.09 0.06 -0.04 2.56 2.49 1hunA17 MET 3 HE3 0.00 -0.02 0.02 -0.04 2.10 2.06 1hunA17 GLY 4 H 0.00 0.03 0.12 -0.55 8.43 8.03 1hunA17 GLY 4 HA2 -0.00 0.07 0.29 -0.51 4.01 3.86 1hunA17 GLY 4 HA3 -0.00 -0.06 0.34 -0.51 4.01 3.78 1hunA17 SER 5 H -0.00 0.01 0.08 -0.55 8.46 8.00 1hunA17 SER 5 HA 0.00 0.22 0.72 -0.75 4.49 4.67 1hunA17 SER 5 HB2 -0.00 -0.05 0.16 -0.04 3.95 4.02 1hunA17 SER 5 HB3 0.00 -0.01 0.12 -0.04 3.93 4.00 1hunA17 ASP 6 H 0.00 0.04 -0.01 -0.55 8.40 7.89 1hunA17 ASP 6 HA 0.00 0.16 0.58 -0.75 4.63 4.62 1hunA17 ASP 6 HB2 0.00 -0.08 0.13 -0.04 2.71 2.72 1hunA17 ASP 6 HB3 0.00 0.03 0.10 -0.04 2.70 2.79 1hunA17 PRO 7 HA 0.00 0.03 0.42 -0.51 4.44 4.38 1hunA17 PRO 7 HB2 0.00 0.09 -0.01 -0.04 2.28 2.32 1hunA17 PRO 7 HB3 0.00 -0.02 0.11 -0.04 2.02 2.07 1hunA17 PRO 7 HG2 0.00 0.06 0.02 -0.04 2.03 2.07 1hunA17 PRO 7 HG3 0.00 -0.02 0.04 -0.04 2.03 2.00 1hunA17 PRO 7 HD2 0.00 0.18 0.04 -0.04 3.68 3.86 1hunA17 PRO 7 HD3 0.00 -0.03 -0.11 -0.04 3.65 3.47 1hunA17 PRO 8 HA 0.01 0.11 0.33 -0.51 4.44 4.38 1hunA17 PRO 8 HB2 0.01 -0.05 0.08 -0.04 2.28 2.28 1hunA17 PRO 8 HB3 0.00 0.05 0.14 -0.04 2.02 2.17 1hunA17 PRO 8 HG2 0.00 0.02 0.01 -0.04 2.03 2.02 1hunA17 PRO 8 HG3 -0.00 0.05 0.07 -0.04 2.03 2.11 1hunA17 PRO 8 HD2 0.00 0.08 0.17 -0.04 3.68 3.89 1hunA17 PRO 8 HD3 0.00 0.14 0.20 -0.04 3.65 3.95 1hunA17 THR 9 H 0.01 0.19 0.09 -0.55 8.28 8.03 1hunA17 THR 9 HA 0.03 0.12 0.61 -0.75 4.39 4.39 1hunA17 THR 9 HB 0.02 -0.04 0.01 -0.04 4.32 4.27 1hunA17 THR 9 HG23 0.02 -0.03 -0.07 -0.04 1.22 1.10 1hunA17 ALA 10 H 0.05 0.19 0.03 -0.55 8.40 8.12 1hunA17 ALA 10 HA 0.05 0.09 0.43 -0.75 4.34 4.16 1hunA17 ALA 10 HB3 0.10 0.02 0.11 -0.04 1.41 1.59 1hunA17 CYS 11 H 0.05 0.44 0.34 -0.55 8.50 8.78 1hunA17 CYS 11 HA 0.04 0.04 0.82 -0.75 4.58 4.72 1hunA17 CYS 11 HB2 0.04 0.02 0.03 -0.04 2.97 3.03 1hunA17 CYS 11 HB3 0.03 0.14 -0.04 -0.04 2.97 3.07 1hunA17 CYS 12 H 0.02 0.13 0.11 -0.55 8.50 8.22 1hunA17 CYS 12 HA 0.05 0.01 0.52 -0.75 4.58 4.41 1hunA17 CYS 12 HB2 -0.04 0.10 0.05 -0.04 2.97 3.04 1hunA17 CYS 12 HB3 -0.26 0.10 0.06 -0.04 2.97 2.84 1hunA17 PHE 13 H 0.01 0.04 0.19 -0.55 8.34 8.04 1hunA17 PHE 13 HA -0.10 0.21 0.75 -0.75 4.62 4.73 1hunA17 PHE 13 HB2 -0.06 0.01 0.09 -0.04 3.15 3.14 1hunA17 PHE 13 HB3 -0.05 0.04 0.04 -0.04 3.06 3.04 1hunA17 PHE 13 HD2 -0.06 0.02 -0.02 -0.04 7.28 7.18 1hunA17 PHE 13 HE2 -0.03 0.00 -0.04 -0.04 7.38 7.28 1hunA17 PHE 13 HZ -0.02 0.00 -0.04 -0.04 7.32 7.22 1hunA17 SER 14 H -1.22 -0.04 0.04 -0.55 8.46 6.69 1hunA17 SER 14 HA -0.85 0.17 0.50 -0.75 4.49 3.56 1hunA17 SER 14 HB2 -0.36 0.00 0.20 -0.04 3.95 3.75 1hunA17 SER 14 HB3 -0.62 0.08 -0.23 -0.04 3.93 3.13 1hunA17 TYR 15 H -0.28 0.29 0.19 -0.55 8.29 7.94 1hunA17 TYR 15 HA -0.08 0.06 0.56 -0.75 4.56 4.34 1hunA17 TYR 15 HB2 -0.00 0.09 -0.05 -0.04 3.06 3.06 1hunA17 TYR 15 HB3 0.03 -0.05 -0.02 -0.04 2.98 2.90 1hunA17 TYR 15 HD2 -0.05 -0.05 -0.25 -0.04 7.15 6.75 1hunA17 TYR 15 HE2 -0.06 0.03 -0.13 -0.04 6.85 6.65 1hunA17 THR 16 H 0.20 0.37 0.19 -0.55 8.28 8.49 1hunA17 THR 16 HA 0.08 0.08 0.40 -0.75 4.39 4.20 1hunA17 THR 16 HB 0.14 0.04 0.19 -0.04 4.32 4.64 1hunA17 THR 16 HG23 0.24 0.10 0.02 -0.04 1.22 1.54 1hunA17 ALA 17 H 0.06 0.09 0.18 -0.55 8.40 8.19 1hunA17 ALA 17 HA 0.07 0.17 0.69 -0.75 4.34 4.52 1hunA17 ALA 17 HB3 0.04 0.02 0.03 -0.04 1.41 1.45 1hunA17 ARG 18 H 0.03 0.06 0.07 -0.55 8.46 8.06 1hunA17 ARG 18 HA -0.08 0.15 0.78 -0.75 4.34 4.43 1hunA17 ARG 18 HB2 -0.05 -0.08 0.04 -0.04 1.90 1.77 1hunA17 ARG 18 HB3 -0.11 0.10 -0.07 -0.04 1.80 1.67 1hunA17 ARG 18 HG2 -0.06 0.03 0.03 -0.04 1.67 1.63 1hunA17 ARG 18 HG3 -0.03 0.09 -0.48 -0.04 1.67 1.21 1hunA17 ARG 18 HD2 -0.03 -0.05 -0.07 -0.04 3.22 3.03 1hunA17 ARG 18 HD3 -0.07 0.02 -0.04 -0.04 3.22 3.09 1hunA17 LYS 19 H -0.27 0.14 0.05 -0.55 8.42 7.79 1hunA17 LYS 19 HA -1.10 -0.00 0.38 -0.75 4.32 2.84 1hunA17 LYS 19 HB2 -0.80 -0.03 0.06 -0.04 1.87 1.06 1hunA17 LYS 19 HB3 -0.60 0.01 0.06 -0.04 1.79 1.23 1hunA17 LYS 19 HG2 -3.28 0.03 -0.08 -0.04 1.46 -1.91 1hunA17 LYS 19 HG3 -1.99 -0.08 -0.06 -0.04 1.46 -0.72 1hunA17 LYS 19 HD2 -0.65 -0.00 -0.59 -0.04 1.69 0.41 1hunA17 LYS 19 HD3 -1.04 0.07 -0.21 -0.04 1.68 0.46 1hunA17 LYS 19 HE2 -0.20 -0.03 -0.06 -0.04 2.99 2.66 1hunA17 LYS 19 HE3 -0.36 -0.01 -0.06 -0.04 2.99 2.52 1hunA17 LEU 20 H -0.87 0.07 0.14 -0.55 8.37 7.16 1hunA17 LEU 20 HA -0.13 0.09 0.40 -0.75 4.35 3.95 1hunA17 LEU 20 HB2 -0.21 -0.03 0.01 -0.04 1.64 1.37 1hunA17 LEU 20 HB3 0.20 0.12 -0.04 -0.04 1.64 1.87 1hunA17 LEU 20 HG -0.10 -0.09 0.12 -0.04 1.64 1.54 1hunA17 LEU 20 HD13 0.24 -0.00 -0.03 -0.04 0.93 1.09 1hunA17 LEU 20 HD23 0.11 0.02 -0.04 -0.04 0.89 0.95 1hunA17 PRO 21 HA 0.01 0.05 0.31 -0.51 4.44 4.30 1hunA17 PRO 21 HB2 0.02 -0.10 -0.08 -0.04 2.28 2.08 1hunA17 PRO 21 HB3 -0.02 0.05 0.08 -0.04 2.02 2.08 1hunA17 PRO 21 HG2 -0.09 0.04 0.00 -0.04 2.03 1.94 1hunA17 PRO 21 HG3 -0.11 0.07 0.06 -0.04 2.03 2.01 1hunA17 PRO 21 HD2 -0.08 0.05 0.15 -0.04 3.68 3.76 1hunA17 PRO 21 HD3 -0.18 0.38 0.27 -0.04 3.65 4.08 1hunA17 ARG 22 H 0.11 0.14 0.14 -0.55 8.46 8.30 1hunA17 ARG 22 HA 0.07 0.16 0.35 -0.75 4.34 4.17 1hunA17 ARG 22 HB2 -0.24 0.00 0.14 -0.04 1.90 1.76 1hunA17 ARG 22 HB3 -0.05 -0.04 0.05 -0.04 1.80 1.72 1hunA17 ARG 22 HG2 -0.04 0.01 -0.09 -0.04 1.67 1.51 1hunA17 ARG 22 HG3 -0.14 0.08 0.09 -0.04 1.67 1.66 1hunA17 ARG 22 HD2 -0.17 -0.05 0.01 -0.04 3.22 2.97 1hunA17 ARG 22 HD3 -0.07 -0.01 -0.03 -0.04 3.22 3.07 1hunA17 ASN 23 H 0.05 -0.01 -0.54 -0.55 8.53 7.48 1hunA17 ASN 23 HA 0.05 0.12 0.36 -0.75 4.76 4.54 1hunA17 ASN 23 HB2 0.03 -0.01 0.04 -0.04 2.88 2.89 1hunA17 ASN 23 HB3 0.05 -0.02 -0.05 -0.04 2.79 2.73 1hunA17 ASN 23 HD21 0.04 0.03 0.05 -0.04 7.03 7.11 1hunA17 ASN 23 HD22 0.05 -0.00 0.04 -0.04 7.74 7.79 1hunA17 PHE 24 H 0.16 0.53 -1.06 -0.55 8.34 7.42 1hunA17 PHE 24 HA 0.02 0.06 0.67 -0.75 4.62 4.61 1hunA17 PHE 24 HB2 -0.02 -0.05 -0.22 -0.04 3.15 2.82 1hunA17 PHE 24 HB3 -0.03 0.03 -0.03 -0.04 3.06 2.99 1hunA17 PHE 24 HD2 -0.00 0.11 0.06 -0.04 7.28 7.41 1hunA17 PHE 24 HE2 0.02 0.05 0.00 -0.04 7.38 7.41 1hunA17 PHE 24 HZ 0.02 0.14 -0.04 -0.04 7.32 7.40 1hunA17 VAL 25 H 0.06 0.39 -0.18 -0.55 8.24 7.96 1hunA17 VAL 25 HA 0.02 0.28 0.75 -0.75 4.13 4.43 1hunA17 VAL 25 HB 0.11 -0.01 0.11 -0.04 2.12 2.29 1hunA17 VAL 25 HG13 0.24 -0.02 -0.03 -0.04 0.97 1.12 1hunA17 VAL 25 HG23 0.01 0.02 -0.37 -0.04 0.95 0.57 1hunA17 VAL 26 H 0.00 0.28 0.08 -0.55 8.24 8.05 1hunA17 VAL 26 HA 0.05 0.12 0.62 -0.75 4.13 4.16 1hunA17 VAL 26 HB 0.02 -0.02 0.09 -0.04 2.12 2.18 1hunA17 VAL 26 HG13 -0.01 -0.03 -0.11 -0.04 0.97 0.78 1hunA17 VAL 26 HG23 0.01 0.02 -0.14 -0.04 0.95 0.81 1hunA17 ASP 27 H 0.14 0.30 -0.00 -0.55 8.40 8.30 1hunA17 ASP 27 HA 0.25 0.14 0.42 -0.75 4.63 4.69 1hunA17 ASP 27 HB2 0.09 0.15 -0.24 -0.04 2.71 2.67 1hunA17 ASP 27 HB3 0.09 -0.05 -0.05 -0.04 2.70 2.66 1hunA17 TYR 28 H 0.24 0.28 0.24 -0.55 8.29 8.49 1hunA17 TYR 28 HA 0.13 -0.05 0.82 -0.75 4.56 4.71 1hunA17 TYR 28 HB2 -0.17 0.05 0.13 -0.04 3.06 3.02 1hunA17 TYR 28 HB3 0.28 0.04 -0.24 -0.04 2.98 3.02 1hunA17 TYR 28 HD2 -0.05 -0.08 -0.09 -0.04 7.15 6.89 1hunA17 TYR 28 HE2 -0.02 0.03 -0.08 -0.04 6.85 6.74 1hunA17 TYR 29 H 0.05 0.73 0.40 -0.55 8.29 8.92 1hunA17 TYR 29 HA -0.41 0.07 0.65 -0.75 4.56 4.12 1hunA17 TYR 29 HB2 -0.13 0.11 -0.02 -0.04 3.06 2.98 1hunA17 TYR 29 HB3 -0.07 -0.07 -0.10 -0.04 2.98 2.70 1hunA17 TYR 29 HD2 -0.08 -0.08 -0.03 -0.04 7.15 6.92 1hunA17 TYR 29 HE2 -0.04 -0.09 -0.03 -0.04 6.85 6.65 1hunA17 GLU 30 H -0.59 0.15 0.21 -0.55 8.60 7.83 1hunA17 GLU 30 HA -0.32 0.04 0.97 -0.75 4.29 4.23 1hunA17 GLU 30 HB2 -0.27 0.00 0.18 -0.04 2.09 1.96 1hunA17 GLU 30 HB3 -0.21 0.09 0.14 -0.04 1.99 1.97 1hunA17 GLU 30 HG2 -0.07 -0.03 0.05 -0.04 2.34 2.24 1hunA17 GLU 30 HG3 -0.03 -0.06 -0.03 -0.04 2.34 2.18 1hunA17 THR 31 H -0.24 0.35 0.38 -0.55 8.28 8.22 1hunA17 THR 31 HA -0.19 0.11 0.49 -0.75 4.39 4.05 1hunA17 THR 31 HB -0.03 -0.13 0.29 -0.04 4.32 4.41 1hunA17 THR 31 HG23 -0.02 0.03 0.05 -0.04 1.22 1.24 1hunA17 SER 32 H -0.01 0.11 0.09 -0.55 8.46 8.10 1hunA17 SER 32 HA -0.01 0.20 0.55 -0.75 4.49 4.48 1hunA17 SER 32 HB2 0.01 -0.02 0.03 -0.04 3.95 3.93 1hunA17 SER 32 HB3 0.01 -0.13 0.21 -0.04 3.93 3.99 1hunA17 SER 33 H 0.00 -0.11 0.17 -0.55 8.46 7.97 1hunA17 SER 33 HA -0.01 0.23 0.72 -0.75 4.49 4.67 1hunA17 SER 33 HB2 -0.01 0.04 0.01 -0.04 3.95 3.95 1hunA17 SER 33 HB3 -0.01 0.03 -0.19 -0.04 3.93 3.72 1hunA17 LEU 34 H 0.00 -0.11 0.15 -0.55 8.37 7.87 1hunA17 LEU 34 HA 0.00 0.07 0.32 -0.75 4.35 3.99 1hunA17 LEU 34 HB2 0.01 -0.09 0.06 -0.04 1.64 1.58 1hunA17 LEU 34 HB3 0.01 0.08 0.03 -0.04 1.64 1.71 1hunA17 LEU 34 HG 0.01 -0.20 0.16 -0.04 1.64 1.57 1hunA17 LEU 34 HD13 0.01 0.04 0.01 -0.04 0.93 0.94 1hunA17 LEU 34 HD23 0.00 0.01 0.04 -0.04 0.89 0.91 1hunA17 CYS 35 H 0.01 -0.07 -0.28 -0.55 8.50 7.61 1hunA17 CYS 35 HA 0.01 0.06 0.44 -0.75 4.58 4.34 1hunA17 CYS 35 HB2 0.02 0.06 -0.10 -0.04 2.97 2.91 1hunA17 CYS 35 HB3 0.02 0.03 0.00 -0.04 2.97 2.98 1hunA17 SER 36 H 0.01 0.11 0.15 -0.55 8.46 8.18 1hunA17 SER 36 HA 0.00 0.14 0.37 -0.75 4.49 4.25 1hunA17 SER 36 HB2 0.01 -0.04 0.14 -0.04 3.95 4.02 1hunA17 SER 36 HB3 0.01 -0.01 0.23 -0.04 3.93 4.12 1hunA17 GLN 37 H 0.01 0.38 -1.08 -0.55 8.47 7.24 1hunA17 GLN 37 HA 0.02 0.12 0.61 -0.75 4.36 4.35 1hunA17 GLN 37 HB2 0.05 0.02 0.12 -0.04 2.15 2.30 1hunA17 GLN 37 HB3 0.03 0.05 -0.13 -0.04 2.02 1.93 1hunA17 GLN 37 HG2 0.02 -0.15 -0.32 -0.04 2.40 1.91 1hunA17 GLN 37 HG3 0.02 -0.03 -0.07 -0.04 2.39 2.27 1hunA17 GLN 37 HE21 0.04 -0.01 -0.03 -0.04 6.97 6.93 1hunA17 GLN 37 HE22 0.03 -0.10 -0.09 -0.04 7.69 7.50 1hunA17 PRO 38 HA -0.01 -0.03 0.41 -0.51 4.44 4.30 1hunA17 PRO 38 HB2 -0.04 -0.03 0.05 -0.04 2.28 2.22 1hunA17 PRO 38 HB3 -0.04 0.28 0.09 -0.04 2.02 2.31 1hunA17 PRO 38 HG2 -0.02 -0.02 -0.00 -0.04 2.03 1.95 1hunA17 PRO 38 HG3 -0.02 0.10 0.06 -0.04 2.03 2.13 1hunA17 PRO 38 HD2 -0.00 0.10 -0.01 -0.04 3.68 3.73 1hunA17 PRO 38 HD3 -0.00 0.23 -0.01 -0.04 3.65 3.83 1hunA17 ALA 39 H -0.05 0.18 0.31 -0.55 8.40 8.29 1hunA17 ALA 39 HA -0.03 0.08 0.50 -0.75 4.34 4.14 1hunA17 ALA 39 HB3 0.14 0.07 -0.03 -0.04 1.41 1.55 1hunA17 VAL 40 H -0.11 0.37 0.30 -0.55 8.24 8.25 1hunA17 VAL 40 HA -0.17 0.13 0.93 -0.75 4.13 4.27 1hunA17 VAL 40 HB -0.30 -0.01 0.11 -0.04 2.12 1.88 1hunA17 VAL 40 HG13 -0.68 -0.00 -0.19 -0.04 0.97 0.06 1hunA17 VAL 40 HG23 -0.13 0.00 -0.06 -0.04 0.95 0.72 1hunA17 VAL 41 H -0.17 0.62 0.36 -0.55 8.24 8.51 1hunA17 VAL 41 HA 0.00 0.26 0.92 -0.75 4.13 4.56 1hunA17 VAL 41 HB 0.18 0.04 0.13 -0.04 2.12 2.42 1hunA17 VAL 41 HG13 0.15 -0.06 -0.27 -0.04 0.97 0.75 1hunA17 VAL 41 HG23 0.00 0.00 -0.22 -0.04 0.95 0.69 1hunA17 PHE 42 H 0.19 0.69 0.32 -0.55 8.34 8.98 1hunA17 PHE 42 HA 0.25 0.12 0.87 -0.75 4.62 5.11 1hunA17 PHE 42 HB2 0.22 -0.04 0.15 -0.04 3.15 3.43 1hunA17 PHE 42 HB3 0.19 0.12 -0.02 -0.04 3.06 3.31 1hunA17 PHE 42 HD2 0.30 0.08 -0.03 -0.04 7.28 7.59 1hunA17 PHE 42 HE2 -0.17 -0.02 -0.15 -0.04 7.38 6.99 1hunA17 PHE 42 HZ -0.09 0.07 0.01 -0.04 7.32 7.27 1hunA17 GLN 43 H 0.32 0.70 0.34 -0.55 8.47 9.29 1hunA17 GLN 43 HA 0.09 0.26 0.90 -0.75 4.36 4.86 1hunA17 GLN 43 HB2 0.12 -0.10 -0.11 -0.04 2.15 2.01 1hunA17 GLN 43 HB3 0.04 0.08 -0.00 -0.04 2.02 2.09 1hunA17 GLN 43 HG2 0.05 0.05 -0.13 -0.04 2.40 2.33 1hunA17 GLN 43 HG3 0.13 -0.11 -0.31 -0.04 2.39 2.06 1hunA17 GLN 43 HE21 0.01 0.01 -0.04 -0.04 6.97 6.91 1hunA17 GLN 43 HE22 0.03 0.02 -0.09 -0.04 7.69 7.62 1hunA17 THR 44 H -0.06 0.13 -0.03 -0.55 8.28 7.77 1hunA17 THR 44 HA -0.33 0.28 0.55 -0.75 4.39 4.14 1hunA17 THR 44 HB -2.14 0.03 0.16 -0.04 4.32 2.33 1hunA17 THR 44 HG23 -0.04 0.03 -0.13 -0.04 1.22 1.04 1hunA17 LYS 45 H -1.07 0.09 0.08 -0.55 8.42 6.96 1hunA17 LYS 45 HA -0.11 0.24 0.77 -0.75 4.32 4.47 1hunA17 LYS 45 HB2 0.00 -0.01 0.04 -0.04 1.87 1.87 1hunA17 LYS 45 HB3 -0.00 0.03 0.04 -0.04 1.79 1.82 1hunA17 LYS 45 HG2 -0.07 0.07 -0.20 -0.04 1.46 1.21 1hunA17 LYS 45 HG3 -0.19 -0.12 -0.23 -0.04 1.46 0.88 1hunA17 LYS 45 HD2 0.11 0.20 0.02 -0.04 1.69 1.98 1hunA17 LYS 45 HD3 0.04 -0.03 -0.02 -0.04 1.68 1.63 1hunA17 LYS 45 HE2 0.01 -0.06 -0.24 -0.04 2.99 2.66 1hunA17 LYS 45 HE3 0.04 0.02 -0.08 -0.04 2.99 2.93 1hunA17 ARG 46 H -0.30 -0.03 -0.00 -0.55 8.46 7.58 1hunA17 ARG 46 HA 0.06 0.26 0.81 -0.75 4.34 4.72 1hunA17 ARG 46 HB2 0.21 0.04 -0.04 -0.04 1.90 2.06 1hunA17 ARG 46 HB3 0.45 -0.04 0.14 -0.04 1.80 2.31 1hunA17 ARG 46 HG2 0.11 -0.01 0.06 -0.04 1.67 1.79 1hunA17 ARG 46 HG3 0.14 -0.02 0.17 -0.04 1.67 1.91 1hunA17 ARG 46 HD2 0.07 0.05 0.06 -0.04 3.22 3.36 1hunA17 ARG 46 HD3 0.06 -0.02 0.02 -0.04 3.22 3.23 1hunA17 SER 47 H -0.02 0.24 -0.45 -0.55 8.46 7.68 1hunA17 SER 47 HA 0.06 0.13 0.40 -0.75 4.49 4.33 1hunA17 SER 47 HB2 0.09 0.05 0.11 -0.04 3.95 4.16 1hunA17 SER 47 HB3 0.16 0.16 -0.27 -0.04 3.93 3.94 1hunA17 LYS 48 H 0.03 0.12 -0.10 -0.55 8.42 7.92 1hunA17 LYS 48 HA 0.00 0.17 0.55 -0.75 4.32 4.29 1hunA17 LYS 48 HB2 0.04 -0.10 0.09 -0.04 1.87 1.85 1hunA17 LYS 48 HB3 0.01 0.04 0.05 -0.04 1.79 1.85 1hunA17 LYS 48 HG2 0.01 0.13 0.13 -0.04 1.46 1.68 1hunA17 LYS 48 HG3 0.02 -0.06 -0.52 -0.04 1.46 0.86 1hunA17 LYS 48 HD2 0.02 -0.04 -0.05 -0.04 1.69 1.58 1hunA17 LYS 48 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 1hunA17 LYS 48 HE2 0.01 0.02 -0.05 -0.04 2.99 2.93 1hunA17 LYS 48 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.90 1hunA17 GLN 49 H 0.06 0.21 0.18 -0.55 8.47 8.37 1hunA17 GLN 49 HA 0.10 0.37 0.81 -0.75 4.36 4.89 1hunA17 GLN 49 HB2 0.10 -0.04 -0.14 -0.04 2.15 2.04 1hunA17 GLN 49 HB3 0.12 0.06 -0.14 -0.04 2.02 2.02 1hunA17 GLN 49 HG2 0.01 0.11 -0.61 -0.04 2.40 1.87 1hunA17 GLN 49 HG3 0.03 -0.07 -0.12 -0.04 2.39 2.18 1hunA17 GLN 49 HE21 0.02 0.04 -0.18 -0.04 6.97 6.81 1hunA17 GLN 49 HE22 -0.34 0.02 -0.11 -0.04 7.69 7.21 1hunA17 VAL 50 H 0.18 0.43 0.18 -0.55 8.24 8.48 1hunA17 VAL 50 HA 0.14 0.09 0.89 -0.75 4.13 4.49 1hunA17 VAL 50 HB 0.31 -0.02 0.15 -0.04 2.12 2.51 1hunA17 VAL 50 HG13 0.19 0.03 0.07 -0.04 0.97 1.22 1hunA17 VAL 50 HG23 0.17 0.09 -0.28 -0.04 0.95 0.90 1hunA17 CYS 51 H 0.11 0.10 0.15 -0.55 8.50 8.31 1hunA17 CYS 51 HA 0.10 0.19 0.56 -0.75 4.58 4.68 1hunA17 CYS 51 HB2 -0.02 -0.06 0.15 -0.04 2.97 3.01 1hunA17 CYS 51 HB3 0.12 0.10 0.10 -0.04 2.97 3.25 1hunA17 ALA 52 H 0.12 0.46 0.37 -0.55 8.40 8.79 1hunA17 ALA 52 HA 0.20 0.02 0.82 -0.75 4.34 4.62 1hunA17 ALA 52 HB3 0.15 -0.00 -0.04 -0.04 1.41 1.47 1hunA17 ASP 53 H -0.30 0.12 0.11 -0.55 8.40 7.78 1hunA17 ASP 53 HA -0.78 0.21 0.50 -0.75 4.63 3.81 1hunA17 ASP 53 HB2 -0.83 0.08 0.11 -0.04 2.71 2.03 1hunA17 ASP 53 HB3 -0.34 -0.09 0.18 -0.04 2.70 2.41 1hunA17 PRO 54 HA -0.25 0.05 0.31 -0.51 4.44 4.05 1hunA17 PRO 54 HB2 -0.12 0.06 -0.04 -0.04 2.28 2.14 1hunA17 PRO 54 HB3 -0.13 0.03 0.08 -0.04 2.02 1.96 1hunA17 PRO 54 HG2 -0.10 0.10 0.04 -0.04 2.03 2.02 1hunA17 PRO 54 HG3 -0.11 -0.01 0.08 -0.04 2.03 1.96 1hunA17 PRO 54 HD2 -0.23 0.10 0.26 -0.04 3.68 3.77 1hunA17 PRO 54 HD3 -0.19 0.26 0.47 -0.04 3.65 4.15 1hunA17 SER 55 H -0.23 -0.02 -0.85 -0.55 8.46 6.81 1hunA17 SER 55 HA -0.12 0.13 0.44 -0.75 4.49 4.19 1hunA17 SER 55 HB2 -0.12 0.02 0.01 -0.04 3.95 3.83 1hunA17 SER 55 HB3 -0.14 -0.02 -0.05 -0.04 3.93 3.68 1hunA17 GLU 56 H -0.28 0.46 -0.21 -0.55 8.60 8.03 1hunA17 GLU 56 HA -0.11 0.09 0.62 -0.75 4.29 4.14 1hunA17 GLU 56 HB2 -0.54 0.15 0.16 -0.04 2.09 1.82 1hunA17 GLU 56 HB3 -0.40 -0.13 0.02 -0.04 1.99 1.43 1hunA17 GLU 56 HG2 0.04 0.03 0.01 -0.04 2.34 2.38 1hunA17 GLU 56 HG3 -0.09 -0.00 -0.02 -0.04 2.34 2.18 1hunA17 SER 57 H -0.06 0.24 0.19 -0.55 8.46 8.29 1hunA17 SER 57 HA -0.07 0.12 0.33 -0.75 4.49 4.12 1hunA17 SER 57 HB2 0.05 -0.04 0.09 -0.04 3.95 4.01 1hunA17 SER 57 HB3 0.01 0.04 0.04 -0.04 3.93 3.99 1hunA17 TRP 58 H 0.11 0.10 -0.25 -0.55 7.97 7.38 1hunA17 TRP 58 HA 0.07 0.07 0.36 -0.75 4.62 4.36 1hunA17 TRP 58 HB2 -0.26 0.06 0.03 -0.04 3.23 3.02 1hunA17 TRP 58 HB3 -0.07 0.00 0.06 -0.04 3.23 3.18 1hunA17 TRP 58 HD1 -0.08 -0.00 -0.03 -0.04 7.22 7.07 1hunA17 TRP 58 HE1 -0.08 0.02 -0.07 -0.04 10.20 10.03 1hunA17 TRP 58 HE3 -1.19 -0.02 -0.34 -0.04 7.59 5.99 1hunA17 TRP 58 HZ2 -0.01 0.00 -0.07 -0.04 7.44 7.33 1hunA17 TRP 58 HZ3 -1.45 0.08 -0.08 -0.04 7.13 5.64 1hunA17 TRP 58 HH2 0.01 0.06 -0.04 -0.04 7.19 7.18 1hunA17 VAL 59 H -1.03 0.32 -0.49 -0.55 8.24 6.49 1hunA17 VAL 59 HA -0.78 0.05 0.38 -0.75 4.13 3.02 1hunA17 VAL 59 HB -0.57 0.22 0.08 -0.04 2.12 1.80 1hunA17 VAL 59 HG13 -0.27 -0.00 -0.21 -0.04 0.97 0.45 1hunA17 VAL 59 HG23 -1.80 -0.00 -0.06 -0.04 0.95 -0.95 1hunA17 GLN 60 H -0.21 0.34 -0.09 -0.55 8.47 7.96 1hunA17 GLN 60 HA -0.03 0.04 0.40 -0.75 4.36 4.02 1hunA17 GLN 60 HB2 -0.09 0.08 0.08 -0.04 2.15 2.18 1hunA17 GLN 60 HB3 -0.05 0.03 0.10 -0.04 2.02 2.06 1hunA17 GLN 60 HG2 -0.00 -0.03 -0.11 -0.04 2.40 2.22 1hunA17 GLN 60 HG3 -0.02 0.00 0.04 -0.04 2.39 2.37 1hunA17 GLN 60 HE21 -0.03 0.01 -0.01 -0.04 6.97 6.89 1hunA17 GLN 60 HE22 -0.04 -0.01 -0.02 -0.04 7.69 7.58 1hunA17 GLU 61 H 0.07 0.66 -0.16 -0.55 8.60 8.62 1hunA17 GLU 61 HA 0.10 0.04 0.42 -0.75 4.29 4.10 1hunA17 GLU 61 HB2 0.13 0.01 0.04 -0.04 2.09 2.23 1hunA17 GLU 61 HB3 0.36 0.01 0.11 -0.04 1.99 2.43 1hunA17 GLU 61 HG2 0.12 0.01 -0.19 -0.04 2.34 2.24 1hunA17 GLU 61 HG3 0.08 -0.00 0.02 -0.04 2.34 2.39 1hunA17 TYR 62 H 0.51 0.66 -0.10 -0.55 8.29 8.82 1hunA17 TYR 62 HA 0.10 0.00 0.40 -0.75 4.56 4.30 1hunA17 TYR 62 HB2 0.23 0.12 0.17 -0.04 3.06 3.54 1hunA17 TYR 62 HB3 0.05 -0.00 -0.03 -0.04 2.98 2.95 1hunA17 TYR 62 HD2 0.04 0.00 0.02 -0.04 7.15 7.17 1hunA17 TYR 62 HE2 -0.02 0.01 -0.10 -0.04 6.85 6.70 1hunA17 VAL 63 H 0.22 0.50 -0.34 -0.55 8.24 8.06 1hunA17 VAL 63 HA -0.18 0.03 0.38 -0.75 4.13 3.60 1hunA17 VAL 63 HB 0.01 0.10 0.15 -0.04 2.12 2.34 1hunA17 VAL 63 HG13 -0.16 -0.02 -0.11 -0.04 0.97 0.64 1hunA17 VAL 63 HG23 -0.10 -0.02 -0.02 -0.04 0.95 0.77 1hunA17 TYR 64 H 0.17 0.49 -0.23 -0.55 8.29 8.17 1hunA17 TYR 64 HA -0.02 0.01 0.41 -0.75 4.56 4.21 1hunA17 TYR 64 HB2 0.00 0.11 0.17 -0.04 3.06 3.30 1hunA17 TYR 64 HB3 0.00 0.07 0.13 -0.04 2.98 3.15 1hunA17 TYR 64 HD2 -0.01 0.01 -0.07 -0.04 7.15 7.04 1hunA17 TYR 64 HE2 -0.00 -0.01 -0.02 -0.04 6.85 6.77 1hunA17 ASP 65 H 0.12 0.54 -0.18 -0.55 8.40 8.33 1hunA17 ASP 65 HA 0.00 -0.04 0.40 -0.75 4.63 4.24 1hunA17 ASP 65 HB2 -0.05 0.12 0.16 -0.04 2.71 2.89 1hunA17 ASP 65 HB3 -0.07 0.00 0.01 -0.04 2.70 2.60 1hunA17 LEU 66 H -0.03 0.39 -0.40 -0.55 8.37 7.78 1hunA17 LEU 66 HA 0.01 0.10 0.38 -0.75 4.35 4.08 1hunA17 LEU 66 HB2 -0.23 0.09 0.13 -0.04 1.64 1.59 1hunA17 LEU 66 HB3 0.00 -0.07 -0.04 -0.04 1.64 1.49 1hunA17 LEU 66 HG 0.04 0.01 -0.05 -0.04 1.64 1.60 1hunA17 LEU 66 HD13 0.13 -0.03 -0.21 -0.04 0.93 0.77 1hunA17 LEU 66 HD23 0.15 -0.00 -0.14 -0.04 0.89 0.86 1hunA17 GLU 67 H -0.12 0.35 -0.32 -0.55 8.60 7.96 1hunA17 GLU 67 HA -0.02 0.00 0.45 -0.75 4.29 3.97 1hunA17 GLU 67 HB2 -0.33 0.12 0.16 -0.04 2.09 2.00 1hunA17 GLU 67 HB3 -0.16 -0.09 0.05 -0.04 1.99 1.76 1hunA17 GLU 67 HG2 -0.09 0.16 0.04 -0.04 2.34 2.40 1hunA17 GLU 67 HG3 -0.08 -0.10 -0.03 -0.04 2.34 2.09 1hunA17 LEU 68 H -0.16 0.28 -0.40 -0.55 8.37 7.54 1hunA17 LEU 68 HA -0.11 0.02 0.48 -0.75 4.35 3.98 1hunA17 LEU 68 HB2 -0.07 0.12 0.24 -0.04 1.64 1.89 1hunA17 LEU 68 HB3 -0.06 -0.07 0.13 -0.04 1.64 1.60 1hunA17 LEU 68 HG -0.38 0.27 0.06 -0.04 1.64 1.56 1hunA17 LEU 68 HD13 0.04 -0.04 -0.01 -0.04 0.93 0.89 1hunA17 LEU 68 HD23 -0.17 -0.02 -0.05 -0.04 0.89 0.61 1hunA17 ASN 69 H -0.03 0.10 0.05 -0.55 8.53 8.09 1hunA17 ASN 69 HA -0.01 0.17 0.48 -0.75 4.76 4.64 1hunA17 ASN 69 HB2 -0.01 -0.05 0.04 -0.04 2.88 2.83 1hunA17 ASN 69 HB3 -0.01 0.00 0.10 -0.04 2.79 2.85 1hunA17 ASN 69 HD21 -0.00 -0.03 0.02 -0.04 7.03 6.97 1hunA17 ASN 69 HD22 -0.00 -0.02 0.02 -0.04 7.74 7.70