============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 28 0.900 61.750 3.525 180.980 -99.200 -91.000 TYR 40 0.840 66.810 -9.136 168.834 -99.200 -91.000 PHE 45 1.000 53.173 -3.916 181.943 -99.200 -91.000 PHE 52 1.000 56.296 8.322 190.517 -99.200 -91.000 TYR 54 0.840 58.437 6.831 186.124 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d6rI1 LYS 6 HA -0.30 -0.17 0.14 -0.75 4.32 3.23 1d6rI1 LYS 6 HB2 -0.21 0.09 -0.02 -0.04 1.87 1.69 1d6rI1 LYS 6 HB3 -0.17 -0.10 0.06 -0.04 1.79 1.53 1d6rI1 LYS 6 HG2 -0.07 0.03 -0.01 -0.04 1.46 1.37 1d6rI1 LYS 6 HG3 -0.06 -0.00 -0.00 -0.04 1.46 1.35 1d6rI1 LYS 6 HD2 -0.02 -0.03 0.01 -0.04 1.69 1.60 1d6rI1 LYS 6 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.62 1d6rI1 LYS 6 HE2 -0.02 0.01 -0.00 -0.04 2.99 2.94 1d6rI1 LYS 6 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 1d6rI1 PRO 7 HA -0.91 -0.06 0.42 -0.51 4.44 3.38 1d6rI1 PRO 7 HB2 -0.88 0.03 0.03 -0.04 2.28 1.41 1d6rI1 PRO 7 HB3 -1.21 0.04 0.11 -0.04 2.02 0.92 1d6rI1 PRO 7 HG2 -0.34 0.05 0.05 -0.04 2.03 1.75 1d6rI1 PRO 7 HG3 -0.42 0.01 0.07 -0.04 2.03 1.65 1d6rI1 PRO 7 HD2 -0.36 0.14 0.10 -0.04 3.68 3.51 1d6rI1 PRO 7 HD3 -0.64 -0.07 0.12 -0.04 3.65 3.02 1d6rI1 CYS 8 H -0.03 0.33 0.31 -0.55 8.50 8.56 1d6rI1 CYS 8 HA 0.12 -0.06 0.44 -0.75 4.58 4.33 1d6rI1 CYS 8 HB2 0.05 0.51 0.03 -0.04 2.97 3.51 1d6rI1 CYS 8 HB3 0.00 0.11 0.13 -0.04 2.97 3.17 1d6rI1 CYS 9 H 0.09 0.84 -0.52 -0.55 8.50 8.36 1d6rI1 CYS 9 HA 0.05 -0.04 0.33 -0.75 4.58 4.16 1d6rI1 CYS 9 HB2 0.14 0.08 -0.06 -0.04 2.97 3.09 1d6rI1 CYS 9 HB3 0.13 0.03 -0.15 -0.04 2.97 2.94 1d6rI1 ASP 10 H 0.00 0.06 -0.03 -0.55 8.40 7.89 1d6rI1 ASP 10 HA 0.01 0.15 0.46 -0.75 4.63 4.49 1d6rI1 ASP 10 HB2 -0.01 -0.05 0.19 -0.04 2.71 2.80 1d6rI1 ASP 10 HB3 -0.00 0.06 0.09 -0.04 2.70 2.80 1d6rI1 GLN 11 H -0.02 0.04 0.05 -0.55 8.47 7.99 1d6rI1 GLN 11 HA -0.01 0.10 0.42 -0.75 4.36 4.11 1d6rI1 GLN 11 HB2 -0.03 -0.03 0.06 -0.04 2.15 2.11 1d6rI1 GLN 11 HB3 -0.03 -0.06 -0.05 -0.04 2.02 1.83 1d6rI1 GLN 11 HG2 -0.00 -0.00 0.02 -0.04 2.40 2.37 1d6rI1 GLN 11 HG3 -0.00 0.02 0.00 -0.04 2.39 2.37 1d6rI1 GLN 11 HE21 0.01 0.01 -0.07 -0.04 6.97 6.89 1d6rI1 GLN 11 HE22 0.01 0.01 -0.04 -0.04 7.69 7.63 1d6rI1 CYS 12 H -0.01 0.25 0.30 -0.55 8.50 8.49 1d6rI1 CYS 12 HA -0.03 0.20 1.10 -0.75 4.58 5.10 1d6rI1 CYS 12 HB2 -0.01 0.09 -0.18 -0.04 2.97 2.83 1d6rI1 CYS 12 HB3 -0.01 -0.02 0.07 -0.04 2.97 2.97 1d6rI1 ALA 13 H -0.02 0.85 0.37 -0.55 8.40 9.06 1d6rI1 ALA 13 HA 0.00 0.18 1.09 -0.75 4.34 4.86 1d6rI1 ALA 13 HB3 0.02 -0.01 -0.01 -0.04 1.41 1.37 1d6rI1 CYS 14 H -0.00 0.24 0.18 -0.55 8.50 8.37 1d6rI1 CYS 14 HA -0.01 0.36 1.04 -0.75 4.58 5.22 1d6rI1 CYS 14 HB2 -0.00 -0.00 -0.09 -0.04 2.97 2.84 1d6rI1 CYS 14 HB3 -0.01 0.02 -0.15 -0.04 2.97 2.79 1d6rI1 THR 15 H -0.00 0.34 0.21 -0.55 8.28 8.27 1d6rI1 THR 15 HA 0.00 0.09 0.53 -0.75 4.39 4.26 1d6rI1 THR 15 HB 0.00 -0.01 0.10 -0.04 4.32 4.37 1d6rI1 THR 15 HG23 0.00 0.04 0.08 -0.04 1.22 1.30 1d6rI1 LYS 16 H 0.00 0.13 0.08 -0.55 8.42 8.08 1d6rI1 LYS 16 HA 0.00 0.30 0.93 -0.75 4.32 4.80 1d6rI1 LYS 16 HB2 0.00 -0.04 0.15 -0.04 1.87 1.94 1d6rI1 LYS 16 HB3 0.00 0.01 0.17 -0.04 1.79 1.93 1d6rI1 LYS 16 HG2 0.00 0.03 -0.04 -0.04 1.46 1.41 1d6rI1 LYS 16 HG3 0.00 0.06 -0.32 -0.04 1.46 1.15 1d6rI1 LYS 16 HD2 0.00 -0.02 0.02 -0.04 1.69 1.66 1d6rI1 LYS 16 HD3 0.00 -0.03 0.03 -0.04 1.68 1.64 1d6rI1 LYS 16 HE2 0.00 0.00 -0.01 -0.04 2.99 2.95 1d6rI1 LYS 16 HE3 0.00 0.04 0.00 -0.04 2.99 2.99 1d6rI1 SER 17 H 0.00 0.13 -0.66 -0.55 8.46 7.39 1d6rI1 SER 17 HA 0.00 0.14 0.72 -0.75 4.49 4.60 1d6rI1 SER 17 HB2 0.00 0.02 -0.00 -0.04 3.95 3.93 1d6rI1 SER 17 HB3 0.00 -0.07 -0.06 -0.04 3.93 3.76 1d6rI1 ASN 18 H 0.00 0.14 0.03 -0.55 8.53 8.15 1d6rI1 ASN 18 HA 0.01 0.18 0.95 -0.75 4.76 5.15 1d6rI1 ASN 18 HB2 0.00 0.01 -0.00 -0.04 2.88 2.85 1d6rI1 ASN 18 HB3 0.00 -0.03 0.18 -0.04 2.79 2.91 1d6rI1 ASN 18 HD21 0.00 -0.02 -0.02 -0.04 7.03 6.95 1d6rI1 ASN 18 HD22 0.00 0.02 0.01 -0.04 7.74 7.74 1d6rI1 PRO 19 HA 0.01 0.11 0.38 -0.51 4.44 4.43 1d6rI1 PRO 19 HB2 0.03 0.17 -0.01 -0.04 2.28 2.43 1d6rI1 PRO 19 HB3 0.02 -0.00 0.11 -0.04 2.02 2.10 1d6rI1 PRO 19 HG2 0.02 -0.00 -0.02 -0.04 2.03 1.99 1d6rI1 PRO 19 HG3 0.02 0.00 0.06 -0.04 2.03 2.08 1d6rI1 PRO 19 HD2 0.01 0.01 0.08 -0.04 3.68 3.74 1d6rI1 PRO 19 HD3 0.01 0.12 0.44 -0.04 3.65 4.18 1d6rI1 PRO 20 HA 0.00 -0.04 0.48 -0.51 4.44 4.37 1d6rI1 PRO 20 HB2 0.00 -0.06 -0.21 -0.04 2.28 1.97 1d6rI1 PRO 20 HB3 0.00 0.22 0.09 -0.04 2.02 2.29 1d6rI1 PRO 20 HG2 0.02 0.02 -0.03 -0.04 2.03 2.00 1d6rI1 PRO 20 HG3 0.01 0.02 0.05 -0.04 2.03 2.07 1d6rI1 PRO 20 HD2 0.03 0.13 0.19 -0.04 3.68 3.99 1d6rI1 PRO 20 HD3 0.02 0.09 0.23 -0.04 3.65 3.94 1d6rI1 GLN 21 H -0.00 0.05 0.15 -0.55 8.47 8.13 1d6rI1 GLN 21 HA -0.02 0.19 0.74 -0.75 4.36 4.52 1d6rI1 GLN 21 HB2 -0.01 0.01 0.02 -0.04 2.15 2.12 1d6rI1 GLN 21 HB3 -0.01 0.03 -0.03 -0.04 2.02 1.98 1d6rI1 GLN 21 HG2 0.00 0.05 0.04 -0.04 2.40 2.45 1d6rI1 GLN 21 HG3 -0.00 -0.13 0.21 -0.04 2.39 2.42 1d6rI1 GLN 21 HE21 0.00 0.01 -0.01 -0.04 6.97 6.93 1d6rI1 GLN 21 HE22 -0.00 0.02 -0.00 -0.04 7.69 7.66 1d6rI1 CYS 22 H -0.08 1.20 0.44 -0.55 8.50 9.51 1d6rI1 CYS 22 HA -0.04 0.29 1.16 -0.75 4.58 5.24 1d6rI1 CYS 22 HB2 -0.18 0.03 -0.19 -0.04 2.97 2.59 1d6rI1 CYS 22 HB3 -0.10 -0.02 -0.29 -0.04 2.97 2.51 1d6rI1 ARG 23 H -0.03 0.71 0.45 -0.55 8.46 9.03 1d6rI1 ARG 23 HA -0.05 0.27 1.05 -0.75 4.34 4.86 1d6rI1 ARG 23 HB2 0.07 0.07 0.13 -0.04 1.90 2.12 1d6rI1 ARG 23 HB3 0.02 0.05 -0.05 -0.04 1.80 1.78 1d6rI1 ARG 23 HG2 0.03 0.01 -0.01 -0.04 1.67 1.66 1d6rI1 ARG 23 HG3 0.06 -0.10 -0.11 -0.04 1.67 1.48 1d6rI1 ARG 23 HD2 0.18 0.10 -0.06 -0.04 3.22 3.41 1d6rI1 ARG 23 HD3 0.07 -0.03 -0.07 -0.04 3.22 3.14 1d6rI1 CYS 24 H -0.07 0.32 0.26 -0.55 8.50 8.47 1d6rI1 CYS 24 HA -0.10 0.25 1.23 -0.75 4.58 5.22 1d6rI1 CYS 24 HB2 -0.01 -0.02 0.10 -0.04 2.97 2.99 1d6rI1 CYS 24 HB3 -0.15 0.00 0.22 -0.04 2.97 3.00 1d6rI1 SER 25 H -0.14 0.62 0.14 -0.55 8.46 8.54 1d6rI1 SER 25 HA -0.54 0.24 0.83 -0.75 4.49 4.26 1d6rI1 SER 25 HB2 -0.02 -0.04 -0.04 -0.04 3.95 3.81 1d6rI1 SER 25 HB3 0.05 -0.01 0.13 -0.04 3.93 4.06 1d6rI1 ASP 26 H -0.33 0.08 -0.27 -0.55 8.40 7.34 1d6rI1 ASP 26 HA -0.10 0.04 0.55 -0.75 4.63 4.37 1d6rI1 ASP 26 HB2 -0.17 0.03 0.08 -0.04 2.71 2.61 1d6rI1 ASP 26 HB3 -0.10 0.05 -0.05 -0.04 2.70 2.55 1d6rI1 MET 27 H -0.05 0.13 0.16 -0.55 8.47 8.16 1d6rI1 MET 27 HA -0.01 0.34 1.11 -0.75 4.52 5.21 1d6rI1 MET 27 HB2 0.00 -0.07 0.20 -0.04 2.15 2.24 1d6rI1 MET 27 HB3 0.03 0.04 0.03 -0.04 2.03 2.09 1d6rI1 MET 27 HG2 0.02 -0.02 -0.11 -0.04 2.63 2.49 1d6rI1 MET 27 HG3 0.04 -0.04 0.01 -0.04 2.56 2.53 1d6rI1 MET 27 HE3 0.32 -0.00 -0.17 -0.04 2.10 2.21 1d6rI1 ARG 28 H -0.06 0.38 0.21 -0.55 8.46 8.44 1d6rI1 ARG 28 HA -0.06 0.08 0.74 -0.75 4.34 4.34 1d6rI1 ARG 28 HB2 -0.14 0.01 0.08 -0.04 1.90 1.80 1d6rI1 ARG 28 HB3 -0.10 0.12 0.10 -0.04 1.80 1.87 1d6rI1 ARG 28 HG2 -0.08 0.02 0.03 -0.04 1.67 1.59 1d6rI1 ARG 28 HG3 -0.09 -0.05 -0.10 -0.04 1.67 1.39 1d6rI1 ARG 28 HD2 -0.33 -0.03 -0.03 -0.04 3.22 2.79 1d6rI1 ARG 28 HD3 -0.38 0.01 -0.05 -0.04 3.22 2.76 1d6rI1 LEU 29 H -0.05 0.10 0.20 -0.55 8.37 8.08 1d6rI1 LEU 29 HA -0.06 0.32 0.97 -0.75 4.35 4.82 1d6rI1 LEU 29 HB2 -0.03 -0.04 0.10 -0.04 1.64 1.62 1d6rI1 LEU 29 HB3 -0.06 -0.03 0.06 -0.04 1.64 1.58 1d6rI1 LEU 29 HG -0.03 -0.03 -0.10 -0.04 1.64 1.44 1d6rI1 LEU 29 HD13 -0.02 -0.01 0.00 -0.04 0.93 0.86 1d6rI1 LEU 29 HD23 -0.06 0.02 -0.03 -0.04 0.89 0.79 1d6rI1 ASN 30 H -0.11 0.37 0.11 -0.55 8.53 8.36 1d6rI1 ASN 30 HA -0.12 -0.03 0.39 -0.75 4.76 4.24 1d6rI1 ASN 30 HB2 -0.03 0.00 0.09 -0.04 2.88 2.90 1d6rI1 ASN 30 HB3 -0.10 -0.05 0.07 -0.04 2.79 2.67 1d6rI1 ASN 30 HD21 0.01 0.01 -0.11 -0.04 7.03 6.90 1d6rI1 ASN 30 HD22 -0.02 -0.09 -0.28 -0.04 7.74 7.30 1d6rI1 SER 31 H -0.05 0.74 0.04 -0.55 8.46 8.65 1d6rI1 SER 31 HA -0.03 0.21 0.69 -0.75 4.49 4.60 1d6rI1 SER 31 HB2 -0.01 -0.11 0.12 -0.04 3.95 3.91 1d6rI1 SER 31 HB3 -0.01 0.05 -0.10 -0.04 3.93 3.83 1d6rI1 CYS 32 H -0.03 0.31 0.08 -0.55 8.50 8.32 1d6rI1 CYS 32 HA -0.16 0.17 0.68 -0.75 4.58 4.52 1d6rI1 CYS 32 HB2 -0.03 0.03 -0.11 -0.04 2.97 2.83 1d6rI1 CYS 32 HB3 -0.10 -0.05 -0.01 -0.04 2.97 2.76 1d6rI1 HIS 33 H -0.38 0.11 0.01 -0.55 8.41 7.61 1d6rI1 HIS 33 HA -0.05 0.10 0.26 -0.75 4.63 4.19 1d6rI1 HIS 33 HB2 -0.09 0.03 -0.18 -0.04 3.26 2.98 1d6rI1 HIS 33 HB3 -0.10 -0.01 -0.08 -0.04 3.20 2.97 1d6rI1 HIS 33 HD2 -0.06 0.05 -0.06 -0.04 6.97 6.84 1d6rI1 HIS 33 HE1 -0.13 0.04 -0.02 -0.04 7.75 7.60 1d6rI1 SER 34 H 0.07 0.21 0.09 -0.55 8.46 8.28 1d6rI1 SER 34 HA 0.03 0.19 0.65 -0.75 4.49 4.60 1d6rI1 SER 34 HB2 0.00 0.02 0.15 -0.04 3.95 4.08 1d6rI1 SER 34 HB3 0.01 0.02 0.19 -0.04 3.93 4.12 1d6rI1 ALA 35 H 0.07 0.01 -1.52 -0.55 8.40 6.41 1d6rI1 ALA 35 HA 0.02 0.15 0.49 -0.75 4.34 4.24 1d6rI1 ALA 35 HB3 -0.11 0.01 0.04 -0.04 1.41 1.31 1d6rI1 CYS 36 H 0.04 0.41 -0.07 -0.55 8.50 8.33 1d6rI1 CYS 36 HA 0.05 0.10 0.64 -0.75 4.58 4.62 1d6rI1 CYS 36 HB2 0.04 0.02 -0.07 -0.04 2.97 2.92 1d6rI1 CYS 36 HB3 0.03 0.18 -0.12 -0.04 2.97 3.01 1d6rI1 LYS 37 H 0.04 0.09 0.12 -0.55 8.42 8.12 1d6rI1 LYS 37 HA 0.03 0.24 0.84 -0.75 4.32 4.67 1d6rI1 LYS 37 HB2 0.03 -0.02 0.08 -0.04 1.87 1.92 1d6rI1 LYS 37 HB3 0.03 0.04 0.07 -0.04 1.79 1.89 1d6rI1 LYS 37 HG2 0.03 0.04 -0.02 -0.04 1.46 1.47 1d6rI1 LYS 37 HG3 0.04 -0.02 -0.23 -0.04 1.46 1.21 1d6rI1 LYS 37 HD2 0.05 0.04 -0.04 -0.04 1.69 1.69 1d6rI1 LYS 37 HD3 0.05 -0.03 -0.05 -0.04 1.68 1.61 1d6rI1 LYS 37 HE2 0.03 -0.06 0.03 -0.04 2.99 2.96 1d6rI1 LYS 37 HE3 0.03 0.02 0.01 -0.04 2.99 3.01 1d6rI1 SER 38 H 0.04 -0.04 0.02 -0.55 8.46 7.94 1d6rI1 SER 38 HA 0.02 0.32 1.08 -0.75 4.49 5.16 1d6rI1 SER 38 HB2 0.04 -0.09 0.05 -0.04 3.95 3.90 1d6rI1 SER 38 HB3 0.02 0.05 0.04 -0.04 3.93 4.00 1d6rI1 CYS 39 H 0.02 0.28 -0.07 -0.55 8.50 8.17 1d6rI1 CYS 39 HA 0.05 0.20 0.81 -0.75 4.58 4.89 1d6rI1 CYS 39 HB2 0.01 -0.04 -0.10 -0.04 2.97 2.80 1d6rI1 CYS 39 HB3 0.01 0.04 0.05 -0.04 2.97 3.04 1d6rI1 ILE 40 H 0.04 0.54 0.35 -0.55 8.25 8.64 1d6rI1 ILE 40 HA -0.01 0.17 1.00 -0.75 4.18 4.59 1d6rI1 ILE 40 HB -0.04 0.02 0.10 -0.04 1.89 1.92 1d6rI1 ILE 40 HG12 -0.04 -0.00 0.01 -0.04 1.49 1.42 1d6rI1 ILE 40 HG13 -0.02 0.07 0.08 -0.04 1.21 1.30 1d6rI1 ILE 40 HG23 -0.05 -0.00 -0.13 -0.04 0.93 0.70 1d6rI1 ILE 40 HD13 -0.04 -0.02 -0.13 -0.04 0.88 0.66 1d6rI1 CYS 41 H -0.01 0.21 0.17 -0.55 8.50 8.32 1d6rI1 CYS 41 HA -0.01 0.38 1.15 -0.75 4.58 5.34 1d6rI1 CYS 41 HB2 -0.02 0.00 -0.08 -0.04 2.97 2.84 1d6rI1 CYS 41 HB3 -0.04 -0.03 -0.07 -0.04 2.97 2.80 1d6rI1 ALA 42 H -0.03 0.27 0.27 -0.55 8.40 8.36 1d6rI1 ALA 42 HA -0.02 0.13 0.65 -0.75 4.34 4.34 1d6rI1 ALA 42 HB3 -0.03 -0.05 0.18 -0.04 1.41 1.47 1d6rI1 LEU 43 H -0.01 0.13 0.13 -0.55 8.37 8.07 1d6rI1 LEU 43 HA -0.01 0.31 0.98 -0.75 4.35 4.88 1d6rI1 LEU 43 HB2 -0.00 -0.03 0.13 -0.04 1.64 1.70 1d6rI1 LEU 43 HB3 0.01 0.01 0.20 -0.04 1.64 1.82 1d6rI1 LEU 43 HG 0.00 0.02 0.00 -0.04 1.64 1.63 1d6rI1 LEU 43 HD13 -0.01 0.07 -0.46 -0.04 0.93 0.49 1d6rI1 LEU 43 HD23 -0.00 -0.01 0.01 -0.04 0.89 0.85 1d6rI1 SER 44 H -0.03 -0.02 -0.43 -0.55 8.46 7.44 1d6rI1 SER 44 HA 0.03 0.20 0.71 -0.75 4.49 4.67 1d6rI1 SER 44 HB2 0.00 0.01 -0.03 -0.04 3.95 3.89 1d6rI1 SER 44 HB3 -0.00 -0.01 -0.04 -0.04 3.93 3.83 1d6rI1 TYR 45 H 0.08 0.21 0.02 -0.55 8.29 8.05 1d6rI1 TYR 45 HA -0.00 0.09 0.94 -0.75 4.56 4.83 1d6rI1 TYR 45 HB2 -0.00 0.03 -0.06 -0.04 3.06 2.98 1d6rI1 TYR 45 HB3 -0.00 0.01 0.11 -0.04 2.98 3.06 1d6rI1 TYR 45 HD2 -0.00 0.05 -0.16 -0.04 7.15 7.00 1d6rI1 TYR 45 HE2 -0.00 0.01 0.01 -0.04 6.85 6.83 1d6rI1 PRO 46 HA -1.00 0.00 0.44 -0.51 4.44 3.36 1d6rI1 PRO 46 HB2 -0.18 0.07 -0.07 -0.04 2.28 2.07 1d6rI1 PRO 46 HB3 -0.25 0.01 0.08 -0.04 2.02 1.83 1d6rI1 PRO 46 HG2 -0.03 0.03 0.08 -0.04 2.03 2.07 1d6rI1 PRO 46 HG3 0.03 0.03 0.05 -0.04 2.03 2.11 1d6rI1 PRO 46 HD2 0.01 0.07 0.33 -0.04 3.68 4.06 1d6rI1 PRO 46 HD3 0.12 0.13 0.12 -0.04 3.65 3.99 1d6rI1 ALA 47 H -0.51 0.12 0.14 -0.55 8.40 7.61 1d6rI1 ALA 47 HA -0.12 -0.04 0.31 -0.75 4.34 3.74 1d6rI1 ALA 47 HB3 -0.16 0.01 0.07 -0.04 1.41 1.30 1d6rI1 GLN 48 H -0.05 0.04 0.25 -0.55 8.47 8.15 1d6rI1 GLN 48 HA -0.05 0.32 1.16 -0.75 4.36 5.04 1d6rI1 GLN 48 HB2 -0.02 -0.09 0.12 -0.04 2.15 2.12 1d6rI1 GLN 48 HB3 -0.01 0.08 0.04 -0.04 2.02 2.09 1d6rI1 GLN 48 HG2 -0.03 0.03 -0.07 -0.04 2.40 2.30 1d6rI1 GLN 48 HG3 -0.05 0.08 -0.36 -0.04 2.39 2.02 1d6rI1 GLN 48 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.88 1d6rI1 GLN 48 HE22 -0.00 0.03 -0.02 -0.04 7.69 7.66 1d6rI1 CYS 49 H -0.02 0.90 0.27 -0.55 8.50 9.10 1d6rI1 CYS 49 HA 0.02 0.36 1.13 -0.75 4.58 5.33 1d6rI1 CYS 49 HB2 -0.03 0.10 -0.31 -0.04 2.97 2.69 1d6rI1 CYS 49 HB3 0.00 -0.05 -0.27 -0.04 2.97 2.62 1d6rI1 PHE 50 H 0.12 0.52 0.33 -0.55 8.34 8.76 1d6rI1 PHE 50 HA -0.05 0.18 0.84 -0.75 4.62 4.83 1d6rI1 PHE 50 HB2 -0.03 0.06 -0.04 -0.04 3.15 3.10 1d6rI1 PHE 50 HB3 -0.03 -0.04 0.04 -0.04 3.06 2.99 1d6rI1 PHE 50 HD2 -0.02 -0.09 -0.67 -0.04 7.28 6.46 1d6rI1 PHE 50 HE2 -0.01 -0.08 -0.18 -0.04 7.38 7.07 1d6rI1 PHE 50 HZ -0.01 -0.08 -0.07 -0.04 7.32 7.12 1d6rI1 CYS 51 H -0.14 0.28 0.18 -0.55 8.50 8.27 1d6rI1 CYS 51 HA 0.15 0.20 0.93 -0.75 4.58 5.11 1d6rI1 CYS 51 HB2 -0.05 -0.04 0.09 -0.04 2.97 2.93 1d6rI1 CYS 51 HB3 -0.08 0.06 0.28 -0.04 2.97 3.20 1d6rI1 VAL 52 H 0.22 0.52 0.23 -0.55 8.24 8.66 1d6rI1 VAL 52 HA 0.75 0.29 0.88 -0.75 4.13 5.30 1d6rI1 VAL 52 HB 0.02 -0.00 0.15 -0.04 2.12 2.24 1d6rI1 VAL 52 HG13 -0.52 0.03 -0.05 -0.04 0.97 0.40 1d6rI1 VAL 52 HG23 0.01 0.00 -0.03 -0.04 0.95 0.89 1d6rI1 ASP 53 H 0.10 -0.07 -0.27 -0.55 8.40 7.62 1d6rI1 ASP 53 HA 0.04 0.02 0.41 -0.75 4.63 4.35 1d6rI1 ASP 53 HB2 0.05 0.01 0.10 -0.04 2.71 2.83 1d6rI1 ASP 53 HB3 0.03 0.19 0.03 -0.04 2.70 2.91 1d6rI1 ILE 54 H 0.01 0.06 0.23 -0.55 8.25 8.01 1d6rI1 ILE 54 HA -0.02 0.28 0.82 -0.75 4.18 4.50 1d6rI1 ILE 54 HB -0.00 -0.06 0.09 -0.04 1.89 1.88 1d6rI1 ILE 54 HG12 0.01 0.06 -0.08 -0.04 1.49 1.44 1d6rI1 ILE 54 HG13 0.02 0.02 -0.01 -0.04 1.21 1.20 1d6rI1 ILE 54 HG23 -0.02 0.01 -0.15 -0.04 0.93 0.73 1d6rI1 ILE 54 HD13 0.01 -0.02 -0.01 -0.04 0.88 0.82 1d6rI1 THR 55 H -0.12 0.74 0.37 -0.55 8.28 8.72 1d6rI1 THR 55 HA -0.09 0.07 0.64 -0.75 4.39 4.25 1d6rI1 THR 55 HB -0.20 -0.09 0.20 -0.04 4.32 4.19 1d6rI1 THR 55 HG23 -0.12 0.07 -0.28 -0.04 1.22 0.85 1d6rI1 ASP 56 H 0.04 0.14 0.15 -0.55 8.40 8.17 1d6rI1 ASP 56 HA 0.02 0.52 0.62 -0.75 4.63 5.04 1d6rI1 ASP 56 HB2 0.13 -0.01 0.23 -0.04 2.71 3.03 1d6rI1 ASP 56 HB3 0.06 0.02 0.10 -0.04 2.70 2.83 1d6rI1 PHE 57 H -0.30 0.46 -1.02 -0.55 8.34 6.93 1d6rI1 PHE 57 HA -0.08 0.01 0.32 -0.75 4.62 4.12 1d6rI1 PHE 57 HB2 -0.12 0.02 0.12 -0.04 3.15 3.13 1d6rI1 PHE 57 HB3 -0.08 0.29 0.03 -0.04 3.06 3.25 1d6rI1 PHE 57 HD2 -0.22 0.22 -0.38 -0.04 7.28 6.86 1d6rI1 PHE 57 HE2 -0.55 -0.04 -0.20 -0.04 7.38 6.56 1d6rI1 PHE 57 HZ -0.11 -0.01 -0.12 -0.04 7.32 7.04 1d6rI1 CYS 58 H -0.01 0.20 0.07 -0.55 8.50 8.21 1d6rI1 CYS 58 HA -0.56 0.24 0.90 -0.75 4.58 4.41 1d6rI1 CYS 58 HB2 -0.04 0.02 -0.11 -0.04 2.97 2.80 1d6rI1 CYS 58 HB3 0.00 -0.08 0.03 -0.04 2.97 2.88 1d6rI1 TYR 59 H 0.16 0.08 -0.04 -0.55 8.29 7.95 1d6rI1 TYR 59 HA 0.15 0.17 0.55 -0.75 4.56 4.67 1d6rI1 TYR 59 HB2 0.04 -0.08 -0.28 -0.04 3.06 2.70 1d6rI1 TYR 59 HB3 0.05 0.07 -0.08 -0.04 2.98 2.99 1d6rI1 TYR 59 HD2 0.06 0.03 -0.09 -0.04 7.15 7.11 1d6rI1 TYR 59 HE2 0.08 0.01 -0.05 -0.04 6.85 6.85 1d6rI1 GLU 60 H 0.18 0.15 0.16 -0.55 8.60 8.54 1d6rI1 GLU 60 HA 0.06 0.23 0.79 -0.75 4.29 4.62 1d6rI1 PRO 61 HA 0.03 -0.07 0.09 -0.51 4.44 3.98 1d6rI1 PRO 61 HB2 0.02 0.16 -0.05 -0.04 2.28 2.37 1d6rI1 PRO 61 HB3 0.02 -0.05 0.09 -0.04 2.02 2.03 1d6rI1 PRO 61 HG2 0.02 0.04 0.05 -0.04 2.03 2.10 1d6rI1 PRO 61 HG3 0.02 0.04 0.08 -0.04 2.03 2.12 1d6rI1 PRO 61 HD2 0.03 0.07 0.19 -0.04 3.68 3.94 1d6rI1 PRO 61 HD3 0.03 0.20 0.21 -0.04 3.65 4.06 1d6rI1 CYS 62 H 0.02 -0.01 0.03 -0.55 8.50 7.99 1d6rI1 CYS 62 HA 0.02 0.32 0.76 -0.75 4.58 4.92 1d6rI1 CYS 62 HB2 0.01 -0.06 0.12 -0.04 2.97 3.00 1d6rI1 CYS 62 HB3 0.02 0.07 0.13 -0.04 2.97 3.15 1d6rI1 LYS 63 H 0.01 0.12 0.04 -0.55 8.42 8.04 1d6rI1 LYS 63 HA 0.01 0.04 0.20 -0.75 4.32 3.81