============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 4 0.900 8.173 49.483 34.717 -99.200 -91.000 HIS 19 0.900 4.222 59.000 24.892 -99.200 -91.000 PHE 31 1.000 6.001 55.172 22.226 -99.200 -91.000 HIS 47 0.900 25.115 54.199 13.323 -99.200 -91.000 TYR 49 0.840 19.289 56.089 12.805 -99.200 -91.000 TYR 62 0.840 17.570 52.619 3.334 -99.200 -91.000 HIS 64 0.900 22.517 41.625 2.966 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z1xA1 ASN 1 HA -0.03 -0.06 0.13 -0.75 4.76 4.04 1z1xA1 ASN 1 HB2 -0.02 0.00 0.07 -0.04 2.88 2.89 1z1xA1 ASN 1 HB3 -0.02 -0.06 0.13 -0.04 2.79 2.79 1z1xA1 ASN 1 HD21 -0.01 -0.00 0.02 -0.04 7.03 7.00 1z1xA1 ASN 1 HD22 -0.01 0.01 0.03 -0.04 7.74 7.73 1z1xA1 SER 2 H -0.02 -0.01 0.05 -0.55 8.46 7.93 1z1xA1 SER 2 HA -0.02 -0.00 0.21 -0.75 4.49 3.93 1z1xA1 SER 2 HB2 -0.00 0.09 0.13 -0.04 3.95 4.13 1z1xA1 SER 2 HB3 -0.00 -0.08 0.19 -0.04 3.93 4.00 1z1xA1 VAL 3 H 0.00 0.02 0.11 -0.55 8.24 7.82 1z1xA1 VAL 3 HA 0.02 -0.03 0.36 -0.75 4.13 3.74 1z1xA1 VAL 3 HB 0.04 0.15 -0.20 -0.04 2.12 2.06 1z1xA1 VAL 3 HG13 0.02 -0.02 0.07 -0.04 0.97 1.00 1z1xA1 VAL 3 HG23 0.01 -0.02 0.05 -0.04 0.95 0.96 1z1xA1 HIS 4 H 0.12 0.02 0.19 -0.55 8.41 8.19 1z1xA1 HIS 4 HA -0.01 0.29 0.79 -0.75 4.63 4.96 1z1xA1 HIS 4 HB2 -0.00 0.06 0.15 -0.04 3.26 3.43 1z1xA1 HIS 4 HB3 -0.01 -0.25 0.09 -0.04 3.20 3.00 1z1xA1 HIS 4 HD2 -0.00 -0.06 -0.07 -0.04 6.97 6.79 1z1xA1 HIS 4 HE1 -0.01 -0.01 0.06 -0.04 7.75 7.75 1z1xA1 PRO 5 HA 0.02 0.11 0.50 -0.51 4.44 4.56 1z1xA1 PRO 5 HB2 -0.04 -0.00 -0.03 -0.04 2.28 2.17 1z1xA1 PRO 5 HB3 0.01 0.03 0.08 -0.04 2.02 2.10 1z1xA1 PRO 5 HG2 0.13 0.02 0.10 -0.04 2.03 2.23 1z1xA1 PRO 5 HG3 0.07 0.06 0.07 -0.04 2.03 2.20 1z1xA1 PRO 5 HD2 1.01 0.08 0.27 -0.04 3.68 5.00 1z1xA1 PRO 5 HD3 0.19 0.38 0.18 -0.04 3.65 4.36 1z1xA1 CYS 6 H -0.37 0.05 -0.21 -0.55 8.50 7.43 1z1xA1 CYS 6 HA -0.13 0.18 0.59 -0.75 4.58 4.46 1z1xA1 CYS 6 HB2 -0.51 -0.05 0.09 -0.04 2.97 2.46 1z1xA1 CYS 6 HB3 -0.21 0.13 0.17 -0.04 2.97 3.02 1z1xA1 CYS 7 H -0.03 0.12 -0.35 -0.55 8.50 7.68 1z1xA1 CYS 7 HA -0.03 0.16 0.61 -0.75 4.58 4.57 1z1xA1 CYS 7 HB2 0.06 -0.05 -0.02 -0.04 2.97 2.92 1z1xA1 CYS 7 HB3 0.06 0.02 0.08 -0.04 2.97 3.09 1z1xA1 ASP 8 H -0.01 0.97 0.28 -0.55 8.40 9.09 1z1xA1 ASP 8 HA -0.01 0.18 0.76 -0.75 4.63 4.81 1z1xA1 ASP 8 HB2 -0.01 0.08 -0.17 -0.04 2.71 2.57 1z1xA1 ASP 8 HB3 -0.01 -0.15 0.18 -0.04 2.70 2.69 1z1xA1 PRO 9 HA 0.01 0.10 0.39 -0.51 4.44 4.43 1z1xA1 PRO 9 HB2 0.01 0.05 0.05 -0.04 2.28 2.35 1z1xA1 PRO 9 HB3 0.01 0.03 0.04 -0.04 2.02 2.06 1z1xA1 PRO 9 HG2 0.00 0.01 0.05 -0.04 2.03 2.06 1z1xA1 PRO 9 HG3 0.01 0.08 0.06 -0.04 2.03 2.13 1z1xA1 PRO 9 HD2 0.00 0.05 0.24 -0.04 3.68 3.93 1z1xA1 PRO 9 HD3 0.01 0.44 0.13 -0.04 3.65 4.18 1z1xA1 VAL 10 H 0.00 0.08 -0.19 -0.55 8.24 7.58 1z1xA1 VAL 10 HA 0.00 0.17 0.58 -0.75 4.13 4.13 1z1xA1 VAL 10 HB 0.00 0.04 0.07 -0.04 2.12 2.19 1z1xA1 VAL 10 HG13 0.00 0.00 0.00 -0.04 0.97 0.93 1z1xA1 VAL 10 HG23 -0.00 -0.00 -0.11 -0.04 0.95 0.80 1z1xA1 LYS 11 H 0.00 -0.00 -0.21 -0.55 8.42 7.65 1z1xA1 LYS 11 HA 0.00 0.29 1.05 -0.75 4.32 4.91 1z1xA1 LYS 11 HB2 0.00 0.01 -0.11 -0.04 1.87 1.73 1z1xA1 LYS 11 HB3 0.00 0.03 0.05 -0.04 1.79 1.83 1z1xA1 LYS 11 HG2 -0.00 -0.06 -0.06 -0.04 1.46 1.30 1z1xA1 LYS 11 HG3 -0.00 -0.02 -0.01 -0.04 1.46 1.39 1z1xA1 LYS 11 HD2 -0.00 0.00 -0.04 -0.04 1.69 1.61 1z1xA1 LYS 11 HD3 -0.00 0.04 -0.05 -0.04 1.68 1.63 1z1xA1 LYS 11 HE2 0.00 0.02 -0.03 -0.04 2.99 2.95 1z1xA1 LYS 11 HE3 -0.00 -0.03 -0.03 -0.04 2.99 2.89 1z1xA1 CYS 12 H 0.00 0.61 0.14 -0.55 8.50 8.70 1z1xA1 CYS 12 HA 0.01 -0.04 0.26 -0.75 4.58 4.05 1z1xA1 CYS 12 HB2 0.01 0.00 -0.39 -0.04 2.97 2.55 1z1xA1 CYS 12 HB3 0.01 0.08 0.24 -0.04 2.97 3.26 1z1xA1 GLU 13 H 0.00 0.10 -0.10 -0.55 8.60 8.06 1z1xA1 GLU 13 HA 0.00 0.16 0.56 -0.75 4.29 4.26 1z1xA1 GLU 13 HB2 0.00 -0.03 -0.24 -0.04 2.09 1.78 1z1xA1 GLU 13 HB3 -0.00 0.04 -0.12 -0.04 1.99 1.86 1z1xA1 GLU 13 HG2 0.00 0.03 0.01 -0.04 2.34 2.34 1z1xA1 GLU 13 HG3 0.00 0.02 0.08 -0.04 2.34 2.40 1z1xA1 PRO 14 HA -0.05 0.30 0.66 -0.51 4.44 4.84 1z1xA1 PRO 14 HB2 -0.05 0.11 -0.26 -0.04 2.28 2.03 1z1xA1 PRO 14 HB3 -0.09 0.09 -0.20 -0.04 2.02 1.78 1z1xA1 PRO 14 HG2 -0.04 0.16 -0.23 -0.04 2.03 1.87 1z1xA1 PRO 14 HG3 -0.04 -0.08 -0.22 -0.04 2.03 1.64 1z1xA1 PRO 14 HD2 -0.01 0.13 0.10 -0.04 3.68 3.86 1z1xA1 PRO 14 HD3 -0.01 0.11 0.10 -0.04 3.65 3.81 1z1xA1 ARG 15 H -0.06 0.54 0.11 -0.55 8.46 8.50 1z1xA1 ARG 15 HA -0.02 -0.09 0.33 -0.75 4.34 3.80 1z1xA1 ARG 15 HB2 -0.03 0.01 -0.00 -0.04 1.90 1.84 1z1xA1 ARG 15 HB3 -0.03 -0.02 -0.02 -0.04 1.80 1.69 1z1xA1 ARG 15 HG2 -0.06 0.08 -0.03 -0.04 1.67 1.63 1z1xA1 ARG 15 HG3 -0.06 -0.06 -0.03 -0.04 1.67 1.48 1z1xA1 ARG 15 HD2 -0.03 -0.06 -0.01 -0.04 3.22 3.08 1z1xA1 ARG 15 HD3 -0.04 0.22 0.05 -0.04 3.22 3.41 1z1xA1 GLU 16 H -0.02 0.03 0.16 -0.55 8.60 8.22 1z1xA1 GLU 16 HA -0.01 0.06 0.36 -0.75 4.29 3.94 1z1xA1 GLU 16 HB2 -0.01 0.01 0.13 -0.04 2.09 2.18 1z1xA1 GLU 16 HB3 -0.01 -0.05 0.18 -0.04 1.99 2.07 1z1xA1 GLU 16 HG2 -0.01 -0.03 -0.03 -0.04 2.34 2.24 1z1xA1 GLU 16 HG3 -0.01 0.07 -0.33 -0.04 2.34 2.04 1z1xA1 GLY 17 H -0.01 0.18 0.17 -0.55 8.43 8.23 1z1xA1 GLY 17 HA2 -0.01 -0.05 0.39 -0.51 4.01 3.83 1z1xA1 GLY 17 HA3 -0.03 0.14 0.84 -0.51 4.01 4.45 1z1xA1 GLU 18 H -0.07 0.69 -0.07 -0.55 8.60 8.60 1z1xA1 GLU 18 HA -0.27 0.08 0.66 -0.75 4.29 4.01 1z1xA1 GLU 18 HB2 -0.12 -0.01 0.00 -0.04 2.09 1.92 1z1xA1 GLU 18 HB3 -0.18 -0.02 0.16 -0.04 1.99 1.91 1z1xA1 GLU 18 HG2 -0.08 0.12 -0.15 -0.04 2.34 2.19 1z1xA1 GLU 18 HG3 -0.09 -0.06 0.01 -0.04 2.34 2.15 1z1xA1 HIS 19 H -0.31 0.58 0.40 -0.55 8.41 8.53 1z1xA1 HIS 19 HA -0.25 0.20 0.94 -0.75 4.63 4.77 1z1xA1 HIS 19 HB2 -0.74 -0.08 0.13 -0.04 3.26 2.53 1z1xA1 HIS 19 HB3 -1.44 -0.01 -0.03 -0.04 3.20 1.68 1z1xA1 HIS 19 HD2 -0.10 0.12 -0.33 -0.04 6.97 6.61 1z1xA1 HIS 19 HE1 0.04 0.03 0.04 -0.04 7.75 7.81 1z1xA1 CYS 20 H -0.22 0.68 0.19 -0.55 8.50 8.60 1z1xA1 CYS 20 HA -0.09 0.17 0.62 -0.75 4.58 4.53 1z1xA1 CYS 20 HB2 0.00 -0.12 -0.09 -0.04 2.97 2.72 1z1xA1 CYS 20 HB3 -0.12 0.09 -0.23 -0.04 2.97 2.67 1z1xA1 ILE 21 H -0.01 0.10 0.07 -0.55 8.25 7.86 1z1xA1 ILE 21 HA -0.19 0.11 0.70 -0.75 4.18 4.04 1z1xA1 ILE 21 HB 0.05 -0.02 0.13 -0.04 1.89 2.00 1z1xA1 ILE 21 HG12 -0.01 -0.02 -0.13 -0.04 1.49 1.28 1z1xA1 ILE 21 HG13 0.02 0.05 -0.12 -0.04 1.21 1.13 1z1xA1 ILE 21 HG23 0.17 -0.01 -0.13 -0.04 0.93 0.93 1z1xA1 ILE 21 HD13 -0.06 0.01 -0.40 -0.04 0.88 0.39 1z1xA1 SER 22 H 0.06 0.23 0.17 -0.55 8.46 8.36 1z1xA1 SER 22 HA 0.08 0.16 0.57 -0.75 4.49 4.55 1z1xA1 SER 22 HB2 0.10 0.01 0.07 -0.04 3.95 4.08 1z1xA1 SER 22 HB3 0.25 0.07 -0.20 -0.04 3.93 4.02 1z1xA1 GLY 23 H 0.06 0.27 0.13 -0.55 8.43 8.35 1z1xA1 GLY 23 HA2 0.05 0.03 0.33 -0.51 4.01 3.92 1z1xA1 GLY 23 HA3 0.07 0.14 0.55 -0.51 4.01 4.27 1z1xA1 PRO 24 HA 0.03 0.07 0.42 -0.51 4.44 4.45 1z1xA1 PRO 24 HB2 0.03 0.05 -0.08 -0.04 2.28 2.24 1z1xA1 PRO 24 HB3 0.02 0.10 0.12 -0.04 2.02 2.21 1z1xA1 PRO 24 HG2 0.02 -0.04 0.08 -0.04 2.03 2.05 1z1xA1 PRO 24 HG3 0.02 0.05 0.12 -0.04 2.03 2.18 1z1xA1 PRO 24 HD2 0.04 0.18 0.21 -0.04 3.68 4.07 1z1xA1 PRO 24 HD3 0.03 0.08 0.21 -0.04 3.65 3.93 1z1xA1 CYS 25 H 0.06 0.46 -0.32 -0.55 8.50 8.16 1z1xA1 CYS 25 HA 0.07 0.18 0.81 -0.75 4.58 4.89 1z1xA1 CYS 25 HB2 0.07 0.19 -0.03 -0.04 2.97 3.15 1z1xA1 CYS 25 HB3 0.07 -0.15 0.20 -0.04 2.97 3.05 1z1xA1 CYS 26 H 0.08 0.73 -0.36 -0.55 8.50 8.40 1z1xA1 CYS 26 HA 0.13 0.25 0.65 -0.75 4.58 4.86 1z1xA1 CYS 26 HB2 0.13 -0.05 -0.38 -0.04 2.97 2.63 1z1xA1 CYS 26 HB3 0.07 -0.11 -0.35 -0.04 2.97 2.54 1z1xA1 ARG 27 H 0.03 0.73 0.02 -0.55 8.46 8.68 1z1xA1 ARG 27 HA 0.02 0.05 0.65 -0.75 4.34 4.30 1z1xA1 ARG 27 HB2 0.03 0.11 -0.03 -0.04 1.90 1.96 1z1xA1 ARG 27 HB3 0.04 -0.00 -0.16 -0.04 1.80 1.64 1z1xA1 ARG 27 HG2 0.01 0.00 -0.19 -0.04 1.67 1.45 1z1xA1 ARG 27 HG3 0.01 -0.02 -0.11 -0.04 1.67 1.51 1z1xA1 ARG 27 HD2 0.03 -0.02 -0.07 -0.04 3.22 3.12 1z1xA1 ARG 27 HD3 0.01 -0.02 -0.06 -0.04 3.22 3.12 1z1xA1 ASN 28 H -0.01 0.19 0.10 -0.55 8.53 8.26 1z1xA1 ASN 28 HA -0.04 0.04 0.35 -0.75 4.76 4.36 1z1xA1 ASN 28 HB2 -0.03 0.17 0.03 -0.04 2.88 3.01 1z1xA1 ASN 28 HB3 -0.04 0.02 0.21 -0.04 2.79 2.94 1z1xA1 ASN 28 HD21 -0.00 0.00 -0.04 -0.04 7.03 6.94 1z1xA1 ASN 28 HD22 -0.01 0.04 -0.09 -0.04 7.74 7.64 1z1xA1 CYS 29 H -0.08 0.08 -0.19 -0.55 8.50 7.77 1z1xA1 CYS 29 HA -0.14 0.21 0.26 -0.75 4.58 4.15 1z1xA1 CYS 29 HB2 -0.14 0.18 0.08 -0.04 2.97 3.05 1z1xA1 CYS 29 HB3 -0.15 -0.00 0.21 -0.04 2.97 2.98 1z1xA1 LYS 30 H -0.09 0.37 -0.77 -0.55 8.42 7.37 1z1xA1 LYS 30 HA -0.33 0.04 1.07 -0.75 4.32 4.35 1z1xA1 LYS 30 HB2 -0.07 0.08 -0.05 -0.04 1.87 1.78 1z1xA1 LYS 30 HB3 -0.34 -0.01 0.10 -0.04 1.79 1.50 1z1xA1 LYS 30 HG2 -0.21 0.07 -0.22 -0.04 1.46 1.07 1z1xA1 LYS 30 HG3 -0.15 0.01 -0.00 -0.04 1.46 1.27 1z1xA1 LYS 30 HD2 -0.71 0.00 0.03 -0.04 1.69 0.98 1z1xA1 LYS 30 HD3 -0.42 -0.07 -0.01 -0.04 1.68 1.14 1z1xA1 LYS 30 HE2 -0.14 0.01 -0.01 -0.04 2.99 2.80 1z1xA1 LYS 30 HE3 -0.15 -0.04 -0.00 -0.04 2.99 2.76 1z1xA1 PHE 31 H 0.51 0.13 0.09 -0.55 8.34 8.51 1z1xA1 PHE 31 HA 0.08 0.17 0.54 -0.75 4.62 4.65 1z1xA1 PHE 31 HB2 0.12 -0.03 0.09 -0.04 3.15 3.28 1z1xA1 PHE 31 HB3 0.05 0.08 -0.10 -0.04 3.06 3.04 1z1xA1 PHE 31 HD2 -0.11 0.09 -0.14 -0.04 7.28 7.08 1z1xA1 PHE 31 HE2 -0.05 -0.09 -0.22 -0.04 7.38 6.99 1z1xA1 PHE 31 HZ -0.00 0.02 -0.09 -0.04 7.32 7.21 1z1xA1 LEU 32 H 0.19 0.45 0.16 -0.55 8.37 8.63 1z1xA1 LEU 32 HA 0.10 0.05 0.43 -0.75 4.35 4.18 1z1xA1 LEU 32 HB2 0.08 -0.02 0.06 -0.04 1.64 1.72 1z1xA1 LEU 32 HB3 0.06 -0.01 0.01 -0.04 1.64 1.66 1z1xA1 LEU 32 HG 0.08 -0.00 -0.26 -0.04 1.64 1.41 1z1xA1 LEU 32 HD13 0.05 0.01 -0.02 -0.04 0.93 0.92 1z1xA1 LEU 32 HD23 0.05 -0.00 -0.09 -0.04 0.89 0.81 1z1xA1 ASN 33 H 0.06 0.08 0.11 -0.55 8.53 8.24 1z1xA1 ASN 33 HA 0.05 0.07 0.39 -0.75 4.76 4.52 1z1xA1 ASN 33 HB2 0.04 0.01 0.13 -0.04 2.88 3.02 1z1xA1 ASN 33 HB3 0.04 -0.05 0.01 -0.04 2.79 2.75 1z1xA1 ASN 33 HD21 0.02 -0.00 -0.00 -0.04 7.03 7.00 1z1xA1 ASN 33 HD22 0.03 -0.02 0.00 -0.04 7.74 7.70 1z1xA1 ALA 34 H 0.01 0.12 0.09 -0.55 8.40 8.08 1z1xA1 ALA 34 HA 0.00 -0.06 -0.10 -0.75 4.34 3.43 1z1xA1 ALA 34 HB3 -0.02 0.04 -0.08 -0.04 1.41 1.30 1z1xA1 GLY 35 H 0.05 0.41 0.12 -0.55 8.43 8.47 1z1xA1 GLY 35 HA2 -0.07 -0.01 0.30 -0.51 4.01 3.72 1z1xA1 GLY 35 HA3 -0.02 0.14 0.71 -0.51 4.01 4.33 1z1xA1 THR 36 H 0.07 0.53 -0.06 -0.55 8.28 8.27 1z1xA1 THR 36 HA 0.09 0.01 0.36 -0.75 4.39 4.10 1z1xA1 THR 36 HB 0.06 -0.06 0.07 -0.04 4.32 4.35 1z1xA1 THR 36 HG23 0.04 0.03 -0.15 -0.04 1.22 1.09 1z1xA1 ILE 37 H 0.10 0.11 0.21 -0.55 8.25 8.12 1z1xA1 ILE 37 HA -0.05 0.05 0.52 -0.75 4.18 3.94 1z1xA1 ILE 37 HB -0.04 -0.01 0.13 -0.04 1.89 1.93 1z1xA1 ILE 37 HG12 -0.17 0.01 -0.04 -0.04 1.49 1.25 1z1xA1 ILE 37 HG13 0.22 0.08 0.12 -0.04 1.21 1.59 1z1xA1 ILE 37 HG23 -0.25 -0.00 -0.20 -0.04 0.93 0.44 1z1xA1 ILE 37 HD13 0.05 -0.01 0.01 -0.04 0.88 0.88 1z1xA1 CYS 38 H -0.07 0.56 0.40 -0.55 8.50 8.85 1z1xA1 CYS 38 HA -0.02 0.24 0.95 -0.75 4.58 5.00 1z1xA1 CYS 38 HB2 0.00 -0.06 0.03 -0.04 2.97 2.90 1z1xA1 CYS 38 HB3 0.02 0.04 -0.15 -0.04 2.97 2.83 1z1xA1 LYS 39 H -0.12 0.25 0.05 -0.55 8.42 8.05 1z1xA1 LYS 39 HA -0.07 0.06 0.47 -0.75 4.32 4.03 1z1xA1 LYS 39 HB2 -0.03 0.15 -0.38 -0.04 1.87 1.56 1z1xA1 LYS 39 HB3 -0.05 -0.12 -0.01 -0.04 1.79 1.58 1z1xA1 LYS 39 HG2 -0.04 0.11 -0.04 -0.04 1.46 1.45 1z1xA1 LYS 39 HG3 -0.03 0.04 0.11 -0.04 1.46 1.54 1z1xA1 LYS 39 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.62 1z1xA1 LYS 39 HD3 -0.01 -0.08 -0.09 -0.04 1.68 1.46 1z1xA1 LYS 39 HE2 -0.01 0.06 -0.03 -0.04 2.99 2.97 1z1xA1 LYS 39 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 1z1xA1 ARG 40 H -0.10 0.19 0.13 -0.55 8.46 8.12 1z1xA1 ARG 40 HA -0.34 0.07 0.81 -0.75 4.34 4.13 1z1xA1 ARG 40 HB2 -0.13 0.03 0.04 -0.04 1.90 1.80 1z1xA1 ARG 40 HB3 -0.23 0.05 0.03 -0.04 1.80 1.61 1z1xA1 ARG 40 HG2 -0.52 -0.01 -0.14 -0.04 1.67 0.96 1z1xA1 ARG 40 HG3 -0.20 0.02 -0.05 -0.04 1.67 1.40 1z1xA1 ARG 40 HD2 -0.15 0.03 -0.02 -0.04 3.22 3.04 1z1xA1 ARG 40 HD3 -0.37 -0.01 -0.01 -0.04 3.22 2.80 1z1xA1 ALA 41 H 0.36 0.07 0.07 -0.55 8.40 8.36 1z1xA1 ALA 41 HA 0.04 0.19 0.73 -0.75 4.34 4.55 1z1xA1 ALA 41 HB3 0.08 -0.01 -0.03 -0.04 1.41 1.41 1z1xA1 MET 42 H 0.02 0.16 0.13 -0.55 8.47 8.24 1z1xA1 MET 42 HA 0.02 0.08 0.36 -0.75 4.52 4.22 1z1xA1 MET 42 HB2 0.02 -0.10 0.13 -0.04 2.15 2.16 1z1xA1 MET 42 HB3 0.02 0.06 0.03 -0.04 2.03 2.10 1z1xA1 MET 42 HG2 0.02 -0.02 0.12 -0.04 2.63 2.70 1z1xA1 MET 42 HG3 0.01 0.03 0.06 -0.04 2.56 2.62 1z1xA1 MET 42 HE3 0.01 0.01 0.05 -0.04 2.10 2.12 1z1xA1 LEU 43 H 0.02 0.01 -0.24 -0.55 8.37 7.61 1z1xA1 LEU 43 HA 0.03 -0.04 0.19 -0.75 4.35 3.77 1z1xA1 LEU 43 HB2 0.02 -0.03 0.11 -0.04 1.64 1.70 1z1xA1 LEU 43 HB3 0.02 0.61 0.47 -0.04 1.64 2.70 1z1xA1 LEU 43 HG 0.01 0.03 -0.02 -0.04 1.64 1.62 1z1xA1 LEU 43 HD13 0.01 -0.02 -0.12 -0.04 0.93 0.77 1z1xA1 LEU 43 HD23 0.00 -0.00 0.04 -0.04 0.89 0.89 1z1xA1 ASP 44 H -0.02 -0.71 0.23 -0.55 8.40 7.35 1z1xA1 ASP 44 HA -0.02 0.20 0.48 -0.75 4.63 4.53 1z1xA1 ASP 44 HB2 -0.04 0.05 0.06 -0.04 2.71 2.74 1z1xA1 ASP 44 HB3 -0.02 0.14 0.15 -0.04 2.70 2.93 1z1xA1 GLY 45 H -0.07 -0.44 0.21 -0.55 8.43 7.58 1z1xA1 GLY 45 HA2 -0.32 0.04 0.32 -0.51 4.01 3.55 1z1xA1 GLY 45 HA3 -0.15 0.25 0.70 -0.51 4.01 4.30 1z1xA1 LEU 46 H -0.11 -0.06 -0.13 -0.55 8.37 7.52 1z1xA1 LEU 46 HA -0.09 0.27 0.85 -0.75 4.35 4.63 1z1xA1 LEU 46 HB2 -0.03 -0.09 0.08 -0.04 1.64 1.55 1z1xA1 LEU 46 HB3 0.01 0.02 0.02 -0.04 1.64 1.65 1z1xA1 LEU 46 HG -0.07 0.01 -0.23 -0.04 1.64 1.31 1z1xA1 LEU 46 HD13 -0.01 -0.00 -0.13 -0.04 0.93 0.75 1z1xA1 LEU 46 HD23 -0.07 0.02 -0.06 -0.04 0.89 0.75 1z1xA1 HIS 47 H -0.31 0.29 -0.13 -0.55 8.41 7.71 1z1xA1 HIS 47 HA -0.13 0.05 0.66 -0.75 4.63 4.46 1z1xA1 HIS 47 HB2 -0.74 0.02 -0.09 -0.04 3.26 2.42 1z1xA1 HIS 47 HB3 -0.34 0.23 0.13 -0.04 3.20 3.18 1z1xA1 HIS 47 HD2 -0.00 0.06 -0.00 -0.04 6.97 6.98 1z1xA1 HIS 47 HE1 -0.02 0.07 0.02 -0.04 7.75 7.77 1z1xA1 ASP 48 H -0.10 0.42 0.22 -0.55 8.40 8.40 1z1xA1 ASP 48 HA -0.03 0.08 0.72 -0.75 4.63 4.65 1z1xA1 ASP 48 HB2 -0.06 -0.06 0.13 -0.04 2.71 2.68 1z1xA1 ASP 48 HB3 -0.02 0.21 -0.06 -0.04 2.70 2.79 1z1xA1 TYR 49 H 0.15 0.18 0.15 -0.55 8.29 8.21 1z1xA1 TYR 49 HA 0.03 0.06 0.74 -0.75 4.56 4.64 1z1xA1 TYR 49 HB2 0.03 -0.02 -0.01 -0.04 3.06 3.02 1z1xA1 TYR 49 HB3 0.02 -0.01 -0.13 -0.04 2.98 2.82 1z1xA1 TYR 49 HD2 0.05 0.14 -0.09 -0.04 7.15 7.20 1z1xA1 TYR 49 HE2 0.06 -0.01 0.01 -0.04 6.85 6.87 1z1xA1 CYS 50 H 0.14 0.80 0.14 -0.55 8.50 9.03 1z1xA1 CYS 50 HA 0.04 0.13 0.50 -0.75 4.58 4.50 1z1xA1 CYS 50 HB2 0.06 -0.00 0.08 -0.04 2.97 3.07 1z1xA1 CYS 50 HB3 0.03 -0.07 0.05 -0.04 2.97 2.94 1z1xA1 THR 51 H -0.04 0.18 0.20 -0.55 8.28 8.07 1z1xA1 THR 51 HA -0.02 0.26 0.95 -0.75 4.39 4.82 1z1xA1 THR 51 HB -0.07 0.06 0.10 -0.04 4.32 4.37 1z1xA1 THR 51 HG23 -0.03 0.05 -0.02 -0.04 1.22 1.18 1z1xA1 GLY 52 H -0.12 0.16 0.03 -0.55 8.43 7.96 1z1xA1 GLY 52 HA2 -0.07 0.31 0.30 -0.51 4.01 4.04 1z1xA1 GLY 52 HA3 -0.08 0.11 0.65 -0.51 4.01 4.18 1z1xA1 VAL 53 H -0.28 -0.04 -0.49 -0.55 8.24 6.88 1z1xA1 VAL 53 HA -0.56 0.34 1.10 -0.75 4.13 4.24 1z1xA1 VAL 53 HB -0.16 0.01 0.10 -0.04 2.12 2.02 1z1xA1 VAL 53 HG13 -0.11 0.03 -0.13 -0.04 0.97 0.72 1z1xA1 VAL 53 HG23 -0.14 -0.01 -0.13 -0.04 0.95 0.63 1z1xA1 THR 54 H -0.48 -0.01 0.04 -0.55 8.28 7.29 1z1xA1 THR 54 HA -0.22 0.26 0.86 -0.75 4.39 4.54 1z1xA1 THR 54 HB -0.04 -0.10 0.09 -0.04 4.32 4.23 1z1xA1 THR 54 HG23 -0.10 0.01 -0.25 -0.04 1.22 0.84 1z1xA1 SER 55 H 0.15 0.14 0.10 -0.55 8.46 8.32 1z1xA1 SER 55 HA 0.24 0.20 0.26 -0.75 4.49 4.44 1z1xA1 SER 55 HB2 0.12 0.11 -0.04 -0.04 3.95 4.10 1z1xA1 SER 55 HB3 0.21 -0.01 -0.09 -0.04 3.93 4.00 1z1xA1 ASP 56 H 0.04 -0.02 -0.09 -0.55 8.40 7.79 1z1xA1 ASP 56 HA 0.04 0.11 0.49 -0.75 4.63 4.51 1z1xA1 ASP 56 HB2 0.02 0.01 0.06 -0.04 2.71 2.76 1z1xA1 ASP 56 HB3 0.03 0.00 0.07 -0.04 2.70 2.76 1z1xA1 CYS 57 H 0.02 0.15 0.05 -0.55 8.50 8.17 1z1xA1 CYS 57 HA 0.02 0.22 0.75 -0.75 4.58 4.81 1z1xA1 CYS 57 HB2 0.01 -0.01 -0.04 -0.04 2.97 2.89 1z1xA1 CYS 57 HB3 0.01 -0.04 0.11 -0.04 2.97 3.01 1z1xA1 PRO 58 HA 0.01 0.00 0.48 -0.51 4.44 4.42 1z1xA1 PRO 58 HB2 0.04 0.06 -0.00 -0.04 2.28 2.33 1z1xA1 PRO 58 HB3 0.01 0.05 -0.04 -0.04 2.02 2.01 1z1xA1 PRO 58 HG2 0.00 0.03 -0.02 -0.04 2.03 2.00 1z1xA1 PRO 58 HG3 -0.00 0.00 -0.10 -0.04 2.03 1.88 1z1xA1 PRO 58 HD2 0.01 0.36 -0.06 -0.04 3.68 3.94 1z1xA1 PRO 58 HD3 0.01 -0.01 -0.84 -0.04 3.65 2.76 1z1xA1 ARG 59 H 0.01 0.11 0.12 -0.55 8.46 8.15 1z1xA1 ARG 59 HA 0.02 0.05 0.56 -0.75 4.34 4.21 1z1xA1 ARG 59 HB2 0.01 0.01 0.08 -0.04 1.90 1.96 1z1xA1 ARG 59 HB3 0.01 -0.02 0.12 -0.04 1.80 1.87 1z1xA1 ARG 59 HG2 0.02 0.12 -0.35 -0.04 1.67 1.41 1z1xA1 ARG 59 HG3 0.02 -0.04 -0.06 -0.04 1.67 1.55 1z1xA1 ARG 59 HD2 0.02 -0.01 -0.03 -0.04 3.22 3.15 1z1xA1 ARG 59 HD3 0.02 0.03 -0.10 -0.04 3.22 3.13 1z1xA1 ASN 60 H 0.04 0.11 0.08 -0.55 8.53 8.20 1z1xA1 ASN 60 HA 0.09 0.03 0.33 -0.75 4.76 4.46 1z1xA1 ASN 60 HB2 0.08 0.17 -0.08 -0.04 2.88 3.01 1z1xA1 ASN 60 HB3 0.08 -0.05 -0.02 -0.04 2.79 2.75 1z1xA1 ASN 60 HD21 0.26 -0.04 0.02 -0.04 7.03 7.23 1z1xA1 ASN 60 HD22 0.19 0.60 -0.00 -0.04 7.74 8.49 1z1xA1 ARG 61 H 0.02 0.12 0.18 -0.55 8.46 8.23 1z1xA1 ARG 61 HA -0.03 0.15 0.33 -0.75 4.34 4.03 1z1xA1 ARG 61 HB2 -0.22 -0.03 0.07 -0.04 1.90 1.68 1z1xA1 ARG 61 HB3 -0.14 0.03 0.13 -0.04 1.80 1.77 1z1xA1 ARG 61 HG2 -0.03 -0.02 0.11 -0.04 1.67 1.69 1z1xA1 ARG 61 HG3 -0.07 -0.01 0.05 -0.04 1.67 1.60 1z1xA1 ARG 61 HD2 -0.04 -0.03 0.02 -0.04 3.22 3.14 1z1xA1 ARG 61 HD3 -0.04 0.03 0.05 -0.04 3.22 3.21 1z1xA1 TYR 62 H 0.16 0.00 -0.45 -0.55 8.29 7.45 1z1xA1 TYR 62 HA -0.03 0.16 0.53 -0.75 4.56 4.46 1z1xA1 TYR 62 HB2 -0.01 -0.03 -0.00 -0.04 3.06 2.97 1z1xA1 TYR 62 HB3 -0.04 0.01 0.11 -0.04 2.98 3.02 1z1xA1 TYR 62 HD2 -0.01 -0.01 -0.01 -0.04 7.15 7.09 1z1xA1 TYR 62 HE2 -0.01 0.00 -0.02 -0.04 6.85 6.78 1z1xA1 ASN 63 H 0.02 0.33 -0.53 -0.55 8.53 7.80 1z1xA1 ASN 63 HA -0.10 0.07 0.68 -0.75 4.76 4.65 1z1xA1 ASN 63 HB2 0.02 0.22 0.01 -0.04 2.88 3.09 1z1xA1 ASN 63 HB3 0.02 -0.08 -0.05 -0.04 2.79 2.64 1z1xA1 ASN 63 HD21 0.02 0.00 -0.02 -0.04 7.03 6.99 1z1xA1 ASN 63 HD22 0.02 -0.01 -0.03 -0.04 7.74 7.68 1z1xA1 HIS 64 H -0.32 0.10 0.01 -0.55 8.41 7.66 1z1xA1 HIS 64 HA 0.01 0.12 0.03 -0.75 4.63 4.03 1z1xA1 HIS 64 HB2 0.01 -0.00 0.05 -0.04 3.26 3.28 1z1xA1 HIS 64 HB3 0.01 0.03 0.05 -0.04 3.20 3.24 1z1xA1 HIS 64 HD2 0.01 -0.02 0.04 -0.04 6.97 6.96 1z1xA1 HIS 64 HE1 0.01 0.01 0.01 -0.04 7.75 7.74