============================================================================= 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. PHE 3 1.000 -2.515 -19.761 51.443 -99.200 -91.000 PHE 26 1.000 -19.753 -31.399 42.963 -99.200 -91.000 HIS 27 0.900 -12.344 -28.252 39.621 -99.200 -91.000 HIS 28 0.900 -9.412 -33.433 42.103 -99.200 -91.000 PHE 42 1.000 -11.274 -19.376 46.533 -99.200 -91.000 HIS 45 0.900 -8.984 -23.758 34.648 -99.200 -91.000 TYR 56 0.840 -7.503 -25.233 62.902 -99.200 -91.000 HIS 61 0.900 -12.365 -12.885 54.678 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zp8A1 SER 7 HA 0.06 -0.13 0.25 -0.75 4.49 3.91 2zp8A1 SER 7 HB2 0.05 -0.05 0.06 -0.04 3.95 3.97 2zp8A1 SER 7 HB3 0.06 -0.02 0.08 -0.04 3.93 4.02 2zp8A1 ASP 8 H 0.08 0.02 0.11 -0.55 8.40 8.07 2zp8A1 ASP 8 HA 0.15 0.04 0.27 -0.75 4.63 4.33 2zp8A1 ASP 8 HB2 0.07 -0.01 0.15 -0.04 2.71 2.87 2zp8A1 ASP 8 HB3 0.18 0.01 0.01 -0.04 2.70 2.85 2zp8A1 PHE 9 H -0.01 0.19 0.26 -0.55 8.34 8.23 2zp8A1 PHE 9 HA 0.03 0.12 0.70 -0.75 4.62 4.71 2zp8A1 PHE 9 HB2 -0.01 -0.00 -0.20 -0.04 3.15 2.89 2zp8A1 PHE 9 HB3 0.02 0.14 -0.20 -0.04 3.06 2.98 2zp8A1 PHE 9 HD2 0.01 0.06 -0.21 -0.04 7.28 7.10 2zp8A1 PHE 9 HE2 0.01 -0.01 -0.14 -0.04 7.38 7.20 2zp8A1 PHE 9 HZ 0.01 -0.01 -0.11 -0.04 7.32 7.17 2zp8A1 VAL 10 H 0.09 0.69 0.32 -0.55 8.24 8.79 2zp8A1 VAL 10 HA -0.27 0.26 1.15 -0.75 4.13 4.52 2zp8A1 VAL 10 HB -0.08 0.06 -0.06 -0.04 2.12 2.00 2zp8A1 VAL 10 HG13 -0.06 -0.02 -0.09 -0.04 0.97 0.76 2zp8A1 VAL 10 HG23 -0.13 -0.01 -0.03 -0.04 0.95 0.74 2zp8A1 VAL 11 H -0.10 0.65 0.39 -0.55 8.24 8.63 2zp8A1 VAL 11 HA 0.10 0.23 1.01 -0.75 4.13 4.72 2zp8A1 VAL 11 HB 0.00 -0.12 0.21 -0.04 2.12 2.17 2zp8A1 VAL 11 HG13 0.09 0.01 -0.12 -0.04 0.97 0.90 2zp8A1 VAL 11 HG23 0.16 0.01 -0.07 -0.04 0.95 1.01 2zp8A1 ILE 12 H 0.04 0.59 0.28 -0.55 8.25 8.61 2zp8A1 ILE 12 HA 0.01 0.26 1.02 -0.75 4.18 4.71 2zp8A1 ILE 12 HB 0.01 -0.06 0.08 -0.04 1.89 1.88 2zp8A1 ILE 12 HG12 -0.03 0.00 -0.20 -0.04 1.49 1.22 2zp8A1 ILE 12 HG13 -0.03 0.03 -1.00 -0.04 1.21 0.17 2zp8A1 ILE 12 HG23 -0.01 -0.01 -0.27 -0.04 0.93 0.60 2zp8A1 ILE 12 HD13 -0.03 0.01 -0.23 -0.04 0.88 0.59 2zp8A1 LYS 13 H 0.09 0.89 0.32 -0.55 8.42 9.15 2zp8A1 LYS 13 HA 0.05 0.30 1.08 -0.75 4.32 5.00 2zp8A1 LYS 13 HB2 0.10 -0.03 0.00 -0.04 1.87 1.91 2zp8A1 LYS 13 HB3 0.18 -0.06 0.17 -0.04 1.79 2.04 2zp8A1 LYS 13 HG2 0.04 0.00 -0.35 -0.04 1.46 1.12 2zp8A1 LYS 13 HG3 0.03 0.18 -0.06 -0.04 1.46 1.57 2zp8A1 LYS 13 HD2 0.02 0.00 -0.03 -0.04 1.69 1.64 2zp8A1 LYS 13 HD3 -0.00 -0.07 -0.04 -0.04 1.68 1.52 2zp8A1 LYS 13 HE2 -0.04 -0.05 -0.06 -0.04 2.99 2.80 2zp8A1 LYS 13 HE3 -0.00 0.07 -0.00 -0.04 2.99 3.01 2zp8A1 ALA 14 H 0.03 0.54 0.14 -0.55 8.40 8.56 2zp8A1 ALA 14 HA 0.02 0.09 0.56 -0.75 4.34 4.26 2zp8A1 ALA 14 HB3 0.01 0.05 -0.05 -0.04 1.41 1.38 2zp8A1 LEU 15 H 0.02 0.69 0.31 -0.55 8.37 8.85 2zp8A1 LEU 15 HA 0.01 0.17 0.86 -0.75 4.35 4.64 2zp8A1 LEU 15 HB2 0.02 -0.01 -0.13 -0.04 1.64 1.48 2zp8A1 LEU 15 HB3 0.01 -0.01 0.12 -0.04 1.64 1.71 2zp8A1 LEU 15 HG 0.07 -0.04 -0.14 -0.04 1.64 1.48 2zp8A1 LEU 15 HD13 0.07 0.00 -0.16 -0.04 0.93 0.81 2zp8A1 LEU 15 HD23 -0.00 0.02 -0.11 -0.04 0.89 0.76 2zp8A1 GLU 16 H 0.01 0.25 -0.07 -0.55 8.60 8.24 2zp8A1 GLU 16 HA 0.00 0.10 0.52 -0.75 4.29 4.16 2zp8A1 GLU 16 HB2 -0.00 -0.01 0.17 -0.04 2.09 2.21 2zp8A1 GLU 16 HB3 0.00 0.06 -0.12 -0.04 1.99 1.89 2zp8A1 GLU 16 HG2 0.00 0.04 -0.06 -0.04 2.34 2.28 2zp8A1 GLU 16 HG3 -0.00 0.34 -0.33 -0.04 2.34 2.30 2zp8A1 ASP 17 H -0.00 0.16 0.18 -0.55 8.40 8.19 2zp8A1 ASP 17 HA -0.00 -0.14 0.83 -0.75 4.63 4.57 2zp8A1 ASP 17 HB2 -0.00 0.05 0.16 -0.04 2.71 2.88 2zp8A1 ASP 17 HB3 -0.00 0.07 0.12 -0.04 2.70 2.84 2zp8A1 GLY 18 H -0.00 0.15 0.31 -0.55 8.43 8.33 2zp8A1 GLY 18 HA2 -0.01 -0.01 0.29 -0.51 4.01 3.77 2zp8A1 GLY 18 HA3 -0.01 0.03 0.29 -0.51 4.01 3.81 2zp8A1 VAL 19 H -0.01 0.40 0.08 -0.55 8.24 8.16 2zp8A1 VAL 19 HA -0.02 0.23 0.75 -0.75 4.13 4.34 2zp8A1 VAL 19 HB -0.01 -0.11 0.00 -0.04 2.12 1.96 2zp8A1 VAL 19 HG13 -0.02 0.02 -0.26 -0.04 0.97 0.67 2zp8A1 VAL 19 HG23 -0.00 -0.01 -0.12 -0.04 0.95 0.78 2zp8A1 ASN 20 H -0.04 0.51 0.31 -0.55 8.53 8.75 2zp8A1 ASN 20 HA -0.06 0.35 1.07 -0.75 4.76 5.36 2zp8A1 ASN 20 HB2 -0.08 -0.07 0.09 -0.04 2.88 2.77 2zp8A1 ASN 20 HB3 -0.10 -0.01 -0.10 -0.04 2.79 2.54 2zp8A1 ASN 20 HD21 -0.04 0.00 -0.09 -0.04 7.03 6.87 2zp8A1 ASN 20 HD22 -0.06 -0.05 -0.06 -0.04 7.74 7.52 2zp8A1 VAL 21 H -0.07 0.67 0.22 -0.55 8.24 8.50 2zp8A1 VAL 21 HA -0.08 0.29 0.98 -0.75 4.13 4.57 2zp8A1 VAL 21 HB -0.04 -0.03 0.09 -0.04 2.12 2.10 2zp8A1 VAL 21 HG13 -0.05 -0.02 -0.22 -0.04 0.97 0.64 2zp8A1 VAL 21 HG23 -0.03 -0.00 -0.18 -0.04 0.95 0.69 2zp8A1 ILE 22 H -0.12 0.72 0.26 -0.55 8.25 8.56 2zp8A1 ILE 22 HA -0.17 0.26 1.28 -0.75 4.18 4.80 2zp8A1 ILE 22 HB -0.31 -0.08 0.06 -0.04 1.89 1.51 2zp8A1 ILE 22 HG12 -0.30 0.01 -0.13 -0.04 1.49 1.02 2zp8A1 ILE 22 HG13 -0.18 -0.06 -0.49 -0.04 1.21 0.44 2zp8A1 ILE 22 HG23 -0.39 0.01 -0.12 -0.04 0.93 0.39 2zp8A1 ILE 22 HD13 -0.20 0.10 -0.17 -0.04 0.88 0.57 2zp8A1 GLY 23 H -0.18 0.60 0.32 -0.55 8.43 8.62 2zp8A1 GLY 23 HA2 -0.02 0.16 0.84 -0.51 4.01 4.48 2zp8A1 GLY 23 HA3 -0.14 -0.03 0.39 -0.51 4.01 3.72 2zp8A1 LEU 24 H 0.06 0.71 0.41 -0.55 8.37 9.01 2zp8A1 LEU 24 HA 0.16 0.20 0.82 -0.75 4.35 4.77 2zp8A1 LEU 24 HB2 0.10 -0.03 0.08 -0.04 1.64 1.75 2zp8A1 LEU 24 HB3 0.13 0.05 -0.08 -0.04 1.64 1.70 2zp8A1 LEU 24 HG 0.16 -0.01 -0.23 -0.04 1.64 1.52 2zp8A1 LEU 24 HD13 -0.06 -0.04 -0.30 -0.04 0.93 0.49 2zp8A1 LEU 24 HD23 0.06 -0.00 -0.15 -0.04 0.89 0.76 2zp8A1 THR 25 H 0.19 0.51 0.38 -0.55 8.28 8.81 2zp8A1 THR 25 HA 0.28 0.26 0.45 -0.75 4.39 4.62 2zp8A1 THR 25 HB 0.12 0.14 0.06 -0.04 4.32 4.60 2zp8A1 THR 25 HG23 0.24 0.04 0.06 -0.04 1.22 1.52 2zp8A1 ARG 26 H 0.11 0.39 0.08 -0.55 8.46 8.48 2zp8A1 ARG 26 HA 0.06 0.01 0.51 -0.75 4.34 4.18 2zp8A1 ARG 26 HB2 0.05 -0.04 -0.26 -0.04 1.90 1.61 2zp8A1 ARG 26 HB3 -0.01 0.03 -0.07 -0.04 1.80 1.72 2zp8A1 ARG 26 HG2 -0.03 -0.03 -0.28 -0.04 1.67 1.29 2zp8A1 ARG 26 HG3 0.00 -0.08 -0.04 -0.04 1.67 1.51 2zp8A1 ARG 26 HD2 -0.10 0.31 0.02 -0.04 3.22 3.41 2zp8A1 ARG 26 HD3 -0.04 -0.08 -0.04 -0.04 3.22 3.03 2zp8A1 GLY 27 H 0.03 0.14 0.15 -0.55 8.43 8.19 2zp8A1 GLY 27 HA2 0.00 -0.02 0.26 -0.51 4.01 3.74 2zp8A1 GLY 27 HA3 0.01 0.16 0.87 -0.51 4.01 4.54 2zp8A1 ALA 28 H 0.01 0.10 0.14 -0.55 8.40 8.11 2zp8A1 ALA 28 HA 0.01 0.09 0.46 -0.75 4.34 4.15 2zp8A1 ALA 28 HB3 0.01 -0.01 0.10 -0.04 1.41 1.47 2zp8A1 ASP 29 H 0.02 0.05 -0.13 -0.55 8.40 7.79 2zp8A1 ASP 29 HA 0.02 0.16 0.81 -0.75 4.63 4.87 2zp8A1 ASP 29 HB2 0.02 -0.00 -0.02 -0.04 2.71 2.67 2zp8A1 ASP 29 HB3 0.01 0.01 -0.04 -0.04 2.70 2.64 2zp8A1 THR 30 H 0.03 0.16 0.05 -0.55 8.28 7.98 2zp8A1 THR 30 HA 0.08 0.32 0.89 -0.75 4.39 4.92 2zp8A1 THR 30 HB 0.06 -0.05 0.18 -0.04 4.32 4.48 2zp8A1 THR 30 HG23 0.10 0.00 -0.14 -0.04 1.22 1.14 2zp8A1 ARG 31 H 0.08 0.24 0.14 -0.55 8.46 8.37 2zp8A1 ARG 31 HA -0.07 0.19 0.74 -0.75 4.34 4.45 2zp8A1 ARG 31 HB2 -0.18 0.02 0.06 -0.04 1.90 1.76 2zp8A1 ARG 31 HB3 -0.07 0.03 -0.09 -0.04 1.80 1.64 2zp8A1 ARG 31 HG2 0.03 -0.01 -0.10 -0.04 1.67 1.54 2zp8A1 ARG 31 HG3 0.04 -0.02 -0.26 -0.04 1.67 1.39 2zp8A1 ARG 31 HD2 -0.05 0.03 -0.08 -0.04 3.22 3.08 2zp8A1 ARG 31 HD3 -0.01 -0.01 -0.10 -0.04 3.22 3.06 2zp8A1 PHE 32 H -0.81 0.18 0.09 -0.55 8.34 7.24 2zp8A1 PHE 32 HA -0.07 0.34 1.56 -0.75 4.62 5.69 2zp8A1 PHE 32 HB2 -0.13 -0.00 -0.11 -0.04 3.15 2.86 2zp8A1 PHE 32 HB3 -0.11 0.06 -0.17 -0.04 3.06 2.81 2zp8A1 PHE 32 HD2 -0.04 -0.00 -0.20 -0.04 7.28 7.00 2zp8A1 PHE 32 HE2 -0.02 0.02 -0.06 -0.04 7.38 7.28 2zp8A1 PHE 32 HZ -0.01 0.01 -0.04 -0.04 7.32 7.24 2zp8A1 HIS 33 H -0.15 0.38 0.24 -0.55 8.41 8.33 2zp8A1 HIS 33 HA 0.05 0.07 0.39 -0.75 4.63 4.39 2zp8A1 HIS 33 HB2 0.06 -0.01 0.03 -0.04 3.26 3.30 2zp8A1 HIS 33 HB3 0.07 0.00 0.07 -0.04 3.20 3.30 2zp8A1 HIS 33 HD2 0.11 0.00 -0.13 -0.04 6.97 6.91 2zp8A1 HIS 33 HE1 0.10 -0.03 -0.05 -0.04 7.75 7.72 2zp8A1 HIS 34 H -0.43 0.25 0.05 -0.55 8.41 7.73 2zp8A1 HIS 34 HA 0.03 0.17 0.73 -0.75 4.63 4.81 2zp8A1 HIS 34 HB2 0.23 0.08 -0.24 -0.04 3.26 3.30 2zp8A1 HIS 34 HB3 0.11 -0.07 -0.02 -0.04 3.20 3.18 2zp8A1 HIS 34 HD2 0.04 -0.04 -0.15 -0.04 6.97 6.78 2zp8A1 HIS 34 HE1 0.02 0.01 -0.02 -0.04 7.75 7.71 2zp8A1 SER 35 H -0.49 0.26 0.10 -0.55 8.46 7.79 2zp8A1 SER 35 HA -0.27 0.29 0.82 -0.75 4.49 4.58 2zp8A1 SER 35 HB2 -0.12 -0.01 -0.04 -0.04 3.95 3.74 2zp8A1 SER 35 HB3 -0.13 -0.02 0.06 -0.04 3.93 3.80 2zp8A1 GLU 36 H -0.21 0.52 0.22 -0.55 8.60 8.58 2zp8A1 GLU 36 HA -0.09 0.08 0.77 -0.75 4.29 4.30 2zp8A1 GLU 36 HB2 0.09 -0.02 0.07 -0.04 2.09 2.18 2zp8A1 GLU 36 HB3 -0.01 -0.05 0.09 -0.04 1.99 1.98 2zp8A1 GLU 36 HG2 0.05 -0.04 -0.06 -0.04 2.34 2.26 2zp8A1 GLU 36 HG3 0.02 0.18 -0.11 -0.04 2.34 2.40 2zp8A1 LYS 37 H -0.02 0.13 0.19 -0.55 8.42 8.16 2zp8A1 LYS 37 HA -0.04 0.36 0.95 -0.75 4.32 4.84 2zp8A1 LYS 37 HB2 -0.03 0.03 0.02 -0.04 1.87 1.85 2zp8A1 LYS 37 HB3 -0.01 -0.05 0.12 -0.04 1.79 1.81 2zp8A1 LYS 37 HG2 -0.01 -0.08 -0.30 -0.04 1.46 1.02 2zp8A1 LYS 37 HG3 -0.02 0.06 -0.04 -0.04 1.46 1.43 2zp8A1 LYS 37 HD2 -0.01 0.03 -0.03 -0.04 1.69 1.64 2zp8A1 LYS 37 HD3 -0.00 -0.02 -0.04 -0.04 1.68 1.58 2zp8A1 LYS 37 HE2 -0.00 -0.09 -0.07 -0.04 2.99 2.78 2zp8A1 LYS 37 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 2zp8A1 LEU 38 H -0.02 0.84 0.27 -0.55 8.37 8.92 2zp8A1 LEU 38 HA 0.00 0.14 0.74 -0.75 4.35 4.48 2zp8A1 LEU 38 HB2 -0.00 -0.07 -0.00 -0.04 1.64 1.53 2zp8A1 LEU 38 HB3 0.01 0.05 0.01 -0.04 1.64 1.66 2zp8A1 LEU 38 HG -0.01 0.02 -0.31 -0.04 1.64 1.30 2zp8A1 LEU 38 HD13 0.01 0.00 -0.21 -0.04 0.93 0.69 2zp8A1 LEU 38 HD23 0.01 0.03 -0.33 -0.04 0.89 0.55 2zp8A1 ASP 39 H 0.00 0.17 0.12 -0.55 8.40 8.15 2zp8A1 ASP 39 HA -0.00 -0.07 1.07 -0.75 4.63 4.88 2zp8A1 ASP 39 HB2 0.00 0.06 0.08 -0.04 2.71 2.81 2zp8A1 ASP 39 HB3 0.00 0.02 0.11 -0.04 2.70 2.79 2zp8A1 LYS 40 H 0.00 0.01 -0.11 -0.55 8.42 7.77 2zp8A1 LYS 40 HA 0.00 0.07 -0.14 -0.75 4.32 3.50 2zp8A1 LYS 40 HB2 0.00 -0.19 -0.19 -0.04 1.87 1.45 2zp8A1 LYS 40 HB3 -0.00 -0.00 0.04 -0.04 1.79 1.78 2zp8A1 LYS 40 HG2 -0.00 0.05 -0.32 -0.04 1.46 1.15 2zp8A1 LYS 40 HG3 0.00 0.02 -0.47 -0.04 1.46 0.97 2zp8A1 LYS 40 HD2 -0.00 0.08 -0.05 -0.04 1.69 1.67 2zp8A1 LYS 40 HD3 -0.00 -0.06 -0.04 -0.04 1.68 1.53 2zp8A1 LYS 40 HE2 -0.00 -0.03 -0.04 -0.04 2.99 2.87 2zp8A1 LYS 40 HE3 -0.01 0.02 -0.09 -0.04 2.99 2.88 2zp8A1 GLY 41 H 0.01 0.46 0.20 -0.55 8.43 8.55 2zp8A1 GLY 41 HA2 0.00 0.02 0.38 -0.51 4.01 3.90 2zp8A1 GLY 41 HA3 0.00 0.11 0.73 -0.51 4.01 4.34 2zp8A1 GLU 42 H 0.01 0.46 -0.11 -0.55 8.60 8.42 2zp8A1 GLU 42 HA 0.01 0.04 0.52 -0.75 4.29 4.11 2zp8A1 GLU 42 HB2 0.01 -0.02 0.17 -0.04 2.09 2.20 2zp8A1 GLU 42 HB3 0.01 0.03 0.06 -0.04 1.99 2.05 2zp8A1 GLU 42 HG2 0.01 0.04 0.06 -0.04 2.34 2.41 2zp8A1 GLU 42 HG3 0.01 0.05 0.00 -0.04 2.34 2.36 2zp8A1 VAL 43 H 0.02 0.18 0.23 -0.55 8.24 8.12 2zp8A1 VAL 43 HA 0.03 0.35 1.21 -0.75 4.13 4.97 2zp8A1 VAL 43 HB 0.03 -0.05 0.10 -0.04 2.12 2.15 2zp8A1 VAL 43 HG13 0.05 -0.01 -0.23 -0.04 0.97 0.75 2zp8A1 VAL 43 HG23 0.04 0.02 -0.13 -0.04 0.95 0.84 2zp8A1 LEU 44 H 0.03 0.62 0.32 -0.55 8.37 8.80 2zp8A1 LEU 44 HA 0.02 0.17 0.99 -0.75 4.35 4.78 2zp8A1 LEU 44 HB2 0.02 0.00 -0.08 -0.04 1.64 1.54 2zp8A1 LEU 44 HB3 0.01 -0.01 0.04 -0.04 1.64 1.64 2zp8A1 LEU 44 HG 0.02 0.03 -0.25 -0.04 1.64 1.39 2zp8A1 LEU 44 HD13 0.03 0.01 -0.01 -0.04 0.93 0.92 2zp8A1 LEU 44 HD23 0.01 -0.01 -0.14 -0.04 0.89 0.71 2zp8A1 ILE 45 H 0.03 0.23 0.13 -0.55 8.25 8.08 2zp8A1 ILE 45 HA 0.12 0.35 1.08 -0.75 4.18 4.98 2zp8A1 ILE 45 HB -0.01 -0.01 0.15 -0.04 1.89 1.97 2zp8A1 ILE 45 HG12 0.07 0.02 -0.21 -0.04 1.49 1.33 2zp8A1 ILE 45 HG13 0.03 -0.09 -0.21 -0.04 1.21 0.90 2zp8A1 ILE 45 HG23 0.11 -0.00 -0.08 -0.04 0.93 0.92 2zp8A1 ILE 45 HD13 -0.01 0.01 -0.04 -0.04 0.88 0.80 2zp8A1 ALA 46 H 0.10 0.59 0.23 -0.55 8.40 8.78 2zp8A1 ALA 46 HA 0.02 0.16 1.00 -0.75 4.34 4.76 2zp8A1 ALA 46 HB3 -0.03 0.01 -0.09 -0.04 1.41 1.26 2zp8A1 GLN 47 H 0.02 0.13 0.17 -0.55 8.47 8.24 2zp8A1 GLN 47 HA 0.13 0.15 0.95 -0.75 4.36 4.84 2zp8A1 GLN 47 HB2 0.05 -0.13 0.03 -0.04 2.15 2.06 2zp8A1 GLN 47 HB3 0.11 0.27 0.10 -0.04 2.02 2.45 2zp8A1 GLN 47 HG2 0.10 0.04 -0.02 -0.04 2.40 2.48 2zp8A1 GLN 47 HG3 0.01 -0.10 0.01 -0.04 2.39 2.27 2zp8A1 GLN 47 HE21 0.02 -0.05 0.02 -0.04 6.97 6.91 2zp8A1 GLN 47 HE22 0.05 0.12 -0.01 -0.04 7.69 7.81 2zp8A1 PHE 48 H 0.26 0.33 0.13 -0.55 8.34 8.51 2zp8A1 PHE 48 HA 0.06 0.08 0.73 -0.75 4.62 4.73 2zp8A1 PHE 48 HB2 0.03 -0.03 0.09 -0.04 3.15 3.19 2zp8A1 PHE 48 HB3 0.03 0.10 0.07 -0.04 3.06 3.22 2zp8A1 PHE 48 HD2 0.02 0.05 -0.17 -0.04 7.28 7.13 2zp8A1 PHE 48 HE2 -0.02 -0.05 -0.29 -0.04 7.38 6.97 2zp8A1 PHE 48 HZ -0.02 -0.02 -0.08 -0.04 7.32 7.16 2zp8A1 THR 49 H 0.19 0.50 0.33 -0.55 8.28 8.75 2zp8A1 THR 49 HA 0.10 0.30 0.93 -0.75 4.39 4.97 2zp8A1 THR 49 HB 0.12 -0.07 0.16 -0.04 4.32 4.49 2zp8A1 THR 49 HG23 0.06 0.08 -0.23 -0.04 1.22 1.09 2zp8A1 GLU 50 H 0.06 0.20 0.15 -0.55 8.60 8.46 2zp8A1 GLU 50 HA -0.07 0.12 0.46 -0.75 4.29 4.03 2zp8A1 GLU 50 HB2 -0.03 0.02 0.15 -0.04 2.09 2.18 2zp8A1 GLU 50 HB3 -0.17 -0.00 0.03 -0.04 1.99 1.81 2zp8A1 GLU 50 HG2 -0.32 0.02 0.12 -0.04 2.34 2.12 2zp8A1 GLU 50 HG3 -0.11 0.01 0.09 -0.04 2.34 2.29 2zp8A1 HIS 51 H 0.09 -0.18 -0.63 -0.55 8.41 7.15 2zp8A1 HIS 51 HA -0.02 0.28 1.00 -0.75 4.63 5.14 2zp8A1 HIS 51 HB2 -0.14 -0.02 -0.04 -0.04 3.26 3.01 2zp8A1 HIS 51 HB3 -0.23 0.01 0.04 -0.04 3.20 2.97 2zp8A1 HIS 51 HD2 -0.06 0.02 -0.01 -0.04 6.97 6.88 2zp8A1 HIS 51 HE1 -0.02 0.01 -0.05 -0.04 7.75 7.64 2zp8A1 THR 52 H 0.12 -0.04 0.01 -0.55 8.28 7.82 2zp8A1 THR 52 HA 0.25 0.40 1.03 -0.75 4.39 5.31 2zp8A1 THR 52 HB 0.10 -0.02 0.20 -0.04 4.32 4.57 2zp8A1 THR 52 HG23 0.12 -0.02 -0.02 -0.04 1.22 1.26 2zp8A1 SER 53 H 0.19 0.54 0.15 -0.55 8.46 8.79 2zp8A1 SER 53 HA 0.30 0.17 0.88 -0.75 4.49 5.09 2zp8A1 SER 53 HB2 0.06 -0.00 0.12 -0.04 3.95 4.08 2zp8A1 SER 53 HB3 0.09 -0.03 -0.08 -0.04 3.93 3.87 2zp8A1 ALA 54 H 0.22 0.25 0.15 -0.55 8.40 8.48 2zp8A1 ALA 54 HA 0.44 0.10 0.41 -0.75 4.34 4.53 2zp8A1 ALA 54 HB3 0.12 0.04 -0.04 -0.04 1.41 1.48 2zp8A1 ILE 55 H 0.12 0.27 0.11 -0.55 8.25 8.21 2zp8A1 ILE 55 HA -0.05 0.32 0.99 -0.75 4.18 4.69 2zp8A1 ILE 55 HB -0.15 -0.03 -0.01 -0.04 1.89 1.66 2zp8A1 ILE 55 HG12 -0.16 0.00 -0.19 -0.04 1.49 1.11 2zp8A1 ILE 55 HG13 -0.17 0.01 -0.49 -0.04 1.21 0.52 2zp8A1 ILE 55 HG23 -0.10 -0.01 -0.28 -0.04 0.93 0.50 2zp8A1 ILE 55 HD13 -0.80 0.02 -0.28 -0.04 0.88 -0.22 2zp8A1 LYS 56 H -0.09 0.60 0.31 -0.55 8.42 8.68 2zp8A1 LYS 56 HA -0.05 0.16 0.94 -0.75 4.32 4.62 2zp8A1 LYS 56 HB2 -0.10 -0.00 -0.06 -0.04 1.87 1.66 2zp8A1 LYS 56 HB3 -0.18 -0.04 0.05 -0.04 1.79 1.58 2zp8A1 LYS 56 HG2 -0.10 0.04 -0.17 -0.04 1.46 1.19 2zp8A1 LYS 56 HG3 -0.06 0.02 0.03 -0.04 1.46 1.40 2zp8A1 LYS 56 HD2 -0.11 -0.00 -0.08 -0.04 1.69 1.46 2zp8A1 LYS 56 HD3 -0.21 -0.02 -0.10 -0.04 1.68 1.31 2zp8A1 LYS 56 HE2 -0.07 0.03 -0.06 -0.04 2.99 2.85 2zp8A1 LYS 56 HE3 -0.05 0.00 -0.04 -0.04 2.99 2.86 2zp8A1 VAL 57 H -0.05 0.22 0.15 -0.55 8.24 8.01 2zp8A1 VAL 57 HA -0.06 0.40 1.09 -0.75 4.13 4.80 2zp8A1 VAL 57 HB -0.04 -0.03 0.07 -0.04 2.12 2.08 2zp8A1 VAL 57 HG13 -0.03 0.01 -0.24 -0.04 0.97 0.67 2zp8A1 VAL 57 HG23 -0.05 -0.01 -0.23 -0.04 0.95 0.63 2zp8A1 ARG 58 H -0.06 0.48 0.28 -0.55 8.46 8.61 2zp8A1 ARG 58 HA -0.04 0.19 0.91 -0.75 4.34 4.65 2zp8A1 ARG 58 HB2 -0.04 -0.01 0.01 -0.04 1.90 1.82 2zp8A1 ARG 58 HB3 -0.06 0.03 -0.04 -0.04 1.80 1.69 2zp8A1 ARG 58 HG2 -0.10 -0.00 -0.11 -0.04 1.67 1.41 2zp8A1 ARG 58 HG3 -0.07 -0.03 0.17 -0.04 1.67 1.70 2zp8A1 ARG 58 HD2 -0.07 -0.01 -0.06 -0.04 3.22 3.04 2zp8A1 ARG 58 HD3 -0.05 0.04 -0.05 -0.04 3.22 3.12 2zp8A1 GLY 59 H -0.02 0.19 0.05 -0.55 8.43 8.11 2zp8A1 GLY 59 HA2 -0.01 -0.02 0.32 -0.51 4.01 3.79 2zp8A1 GLY 59 HA3 -0.01 0.21 0.72 -0.51 4.01 4.41 2zp8A1 LYS 60 H -0.00 0.11 0.02 -0.55 8.42 8.00 2zp8A1 LYS 60 HA 0.01 0.22 0.25 -0.75 4.32 4.04 2zp8A1 LYS 60 HB2 0.01 -0.05 0.10 -0.04 1.87 1.89 2zp8A1 LYS 60 HB3 0.01 -0.07 -0.03 -0.04 1.79 1.66 2zp8A1 LYS 60 HG2 0.02 0.08 -0.04 -0.04 1.46 1.49 2zp8A1 LYS 60 HG3 0.01 -0.03 0.08 -0.04 1.46 1.48 2zp8A1 LYS 60 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 2zp8A1 LYS 60 HD3 0.01 0.04 -0.05 -0.04 1.68 1.64 2zp8A1 LYS 60 HE2 0.01 -0.03 -0.00 -0.04 2.99 2.93 2zp8A1 LYS 60 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 2zp8A1 ALA 61 H 0.02 0.50 0.26 -0.55 8.40 8.63 2zp8A1 ALA 61 HA 0.05 -0.03 0.78 -0.75 4.34 4.39 2zp8A1 ALA 61 HB3 0.01 0.01 -0.23 -0.04 1.41 1.17 2zp8A1 TYR 62 H 0.15 0.80 0.33 -0.55 8.29 9.01 2zp8A1 TYR 62 HA -0.00 0.10 0.94 -0.75 4.56 4.84 2zp8A1 TYR 62 HB2 -0.00 -0.01 0.05 -0.04 3.06 3.06 2zp8A1 TYR 62 HB3 0.00 -0.01 0.17 -0.04 2.98 3.10 2zp8A1 TYR 62 HD2 0.00 -0.03 -0.09 -0.04 7.15 7.00 2zp8A1 TYR 62 HE2 0.00 -0.01 -0.09 -0.04 6.85 6.72 2zp8A1 ILE 63 H -0.39 0.49 0.35 -0.55 8.25 8.16 2zp8A1 ILE 63 HA -0.11 0.30 1.23 -0.75 4.18 4.85 2zp8A1 ILE 63 HB -0.13 0.11 0.18 -0.04 1.89 2.01 2zp8A1 ILE 63 HG12 -0.05 0.01 -0.15 -0.04 1.49 1.27 2zp8A1 ILE 63 HG13 -0.05 -0.10 -0.43 -0.04 1.21 0.59 2zp8A1 ILE 63 HG23 -0.08 0.01 -0.15 -0.04 0.93 0.66 2zp8A1 ILE 63 HD13 -0.04 -0.01 -0.12 -0.04 0.88 0.67 2zp8A1 GLN 64 H -0.11 0.64 0.35 -0.55 8.47 8.81 2zp8A1 GLN 64 HA -0.16 0.15 0.92 -0.75 4.36 4.51 2zp8A1 GLN 64 HB2 -0.05 -0.07 0.15 -0.04 2.15 2.15 2zp8A1 GLN 64 HB3 -0.07 0.05 -0.03 -0.04 2.02 1.93 2zp8A1 GLN 64 HG2 -0.08 0.02 -0.09 -0.04 2.40 2.20 2zp8A1 GLN 64 HG3 -0.10 -0.04 -0.29 -0.04 2.39 1.91 2zp8A1 GLN 64 HE21 0.15 0.01 -0.06 -0.04 6.97 7.02 2zp8A1 GLN 64 HE22 0.31 -0.01 -0.08 -0.04 7.69 7.87 2zp8A1 THR 65 H -0.11 0.49 0.16 -0.55 8.28 8.27 2zp8A1 THR 65 HA -0.21 0.28 1.00 -0.75 4.39 4.70 2zp8A1 THR 65 HB -0.15 -0.07 0.19 -0.04 4.32 4.25 2zp8A1 THR 65 HG23 -0.07 0.02 -0.14 -0.04 1.22 0.99 2zp8A1 ARG 66 H -0.21 0.22 0.20 -0.55 8.46 8.12 2zp8A1 ARG 66 HA -0.09 0.10 0.52 -0.75 4.34 4.12 2zp8A1 ARG 66 HB2 -0.14 0.02 0.18 -0.04 1.90 1.93 2zp8A1 ARG 66 HB3 -0.25 -0.02 0.14 -0.04 1.80 1.62 2zp8A1 ARG 66 HG2 0.01 0.02 -0.07 -0.04 1.67 1.58 2zp8A1 ARG 66 HG3 -0.02 0.02 0.11 -0.04 1.67 1.74 2zp8A1 ARG 66 HD2 0.00 0.02 0.02 -0.04 3.22 3.22 2zp8A1 ARG 66 HD3 -0.04 -0.01 0.05 -0.04 3.22 3.19 2zp8A1 HIS 67 H -0.11 -0.00 -0.35 -0.55 8.41 7.40 2zp8A1 HIS 67 HA -0.03 0.18 0.69 -0.75 4.63 4.71 2zp8A1 HIS 67 HB2 -0.03 -0.01 -0.00 -0.04 3.26 3.18 2zp8A1 HIS 67 HB3 -0.03 0.03 0.10 -0.04 3.20 3.26 2zp8A1 HIS 67 HD2 -0.02 0.01 -0.01 -0.04 6.97 6.91 2zp8A1 HIS 67 HE1 -0.03 0.01 -0.04 -0.04 7.75 7.65 2zp8A1 GLY 68 H -0.01 0.48 -0.29 -0.55 8.43 8.06 2zp8A1 GLY 68 HA2 -0.01 0.01 0.30 -0.51 4.01 3.80 2zp8A1 GLY 68 HA3 0.00 0.21 0.86 -0.51 4.01 4.58 2zp8A1 VAL 69 H -0.03 0.10 0.19 -0.55 8.24 7.94 2zp8A1 VAL 69 HA -0.18 0.21 0.78 -0.75 4.13 4.19 2zp8A1 VAL 69 HB -0.22 0.00 -0.02 -0.04 2.12 1.85 2zp8A1 VAL 69 HG13 -0.15 0.01 0.01 -0.04 0.97 0.80 2zp8A1 VAL 69 HG23 0.01 -0.01 0.10 -0.04 0.95 1.01 2zp8A1 ILE 70 H -0.21 0.65 0.40 -0.55 8.25 8.55 2zp8A1 ILE 70 HA -0.06 0.09 0.53 -0.75 4.18 3.99 2zp8A1 ILE 70 HB -0.04 0.07 -0.13 -0.04 1.89 1.75 2zp8A1 ILE 70 HG12 -0.03 0.04 -0.08 -0.04 1.49 1.38 2zp8A1 ILE 70 HG13 -0.02 0.01 0.13 -0.04 1.21 1.29 2zp8A1 ILE 70 HG23 -0.06 -0.01 -0.12 -0.04 0.93 0.70 2zp8A1 ILE 70 HD13 -0.01 -0.01 -0.03 -0.04 0.88 0.79 2zp8A1 GLU 71 H -0.02 0.20 0.15 -0.55 8.60 8.37 2zp8A1 GLU 71 HA -0.03 0.22 1.23 -0.75 4.29 4.95 2zp8A1 GLU 71 HB2 0.07 -0.07 0.04 -0.04 2.09 2.10 2zp8A1 GLU 71 HB3 0.04 -0.02 0.11 -0.04 1.99 2.08 2zp8A1 GLU 71 HG2 0.07 0.17 -0.05 -0.04 2.34 2.48 2zp8A1 GLU 71 HG3 0.17 -0.03 0.05 -0.04 2.34 2.49 2zp8A1 SER 72 H -0.01 0.48 0.31 -0.55 8.46 8.69 2zp8A1 SER 72 HA -0.01 0.11 0.81 -0.75 4.49 4.65 2zp8A1 SER 72 HB2 -0.01 0.05 0.08 -0.04 3.95 4.02 2zp8A1 SER 72 HB3 -0.02 -0.03 0.04 -0.04 3.93 3.88 2zp8A1 GLU 73 H -0.00 0.20 0.04 -0.55 8.60 8.29 2zp8A1 GLU 73 HA 0.01 0.15 0.56 -0.75 4.29 4.25 2zp8A1 GLU 73 HB2 0.00 0.01 0.04 -0.04 2.09 2.11 2zp8A1 GLU 73 HB3 0.01 0.03 0.02 -0.04 1.99 2.01 2zp8A1 GLU 73 HG2 0.01 0.05 -0.58 -0.04 2.34 1.78 2zp8A1 GLU 73 HG3 0.00 0.01 -0.03 -0.04 2.34 2.28