============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 19 0.900 37.785 204.419-100.613 -99.200 -91.000 PHE 28 1.000 21.595 213.460 -96.675 -99.200 -91.000 HIS 33 0.900 11.306 210.392 -82.897 -99.200 -91.000 HIS 35 0.900 6.149 215.090 -76.644 -99.200 -91.000 PHE 37 1.000 5.099 219.226 -78.263 -99.200 -91.000 TRP 38 1.040 -1.100 220.434 -70.024 -99.200 -91.000 TRP6 38 1.020 -3.346 220.027 -70.644 -99.200 -91.000 PHE 45 1.000 -1.346 215.948 -72.577 -99.200 -91.000 TYR 77 0.840 -3.599 224.685 -82.478 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2z4nZ1 SER 2 HA 0.01 0.02 0.12 -0.75 4.49 3.88 2z4nZ1 SER 2 HB2 0.01 -0.01 0.05 -0.04 3.95 3.96 2z4nZ1 SER 2 HB3 0.01 -0.06 0.01 -0.04 3.93 3.86 2z4nZ1 ARG 3 H 0.01 0.20 0.06 -0.55 8.46 8.17 2z4nZ1 ARG 3 HA 0.00 -0.00 0.25 -0.75 4.34 3.83 2z4nZ1 ARG 3 HB2 0.00 0.07 -0.29 -0.04 1.90 1.64 2z4nZ1 ARG 3 HB3 0.00 -0.02 0.23 -0.04 1.80 1.97 2z4nZ1 ARG 3 HG2 -0.00 0.00 0.01 -0.04 1.67 1.64 2z4nZ1 ARG 3 HG3 0.00 -0.02 -0.05 -0.04 1.67 1.57 2z4nZ1 ARG 3 HD2 0.00 -0.01 0.01 -0.04 3.22 3.18 2z4nZ1 ARG 3 HD3 -0.00 0.04 -0.02 -0.04 3.22 3.19 2z4nZ1 VAL 4 H 0.01 0.11 -0.30 -0.55 8.24 7.50 2z4nZ1 VAL 4 HA 0.01 0.30 0.85 -0.75 4.13 4.53 2z4nZ1 VAL 4 HB 0.01 -0.06 -0.02 -0.04 2.12 2.01 2z4nZ1 VAL 4 HG13 0.01 -0.10 -0.17 -0.04 0.97 0.67 2z4nZ1 VAL 4 HG23 0.01 0.04 -0.19 -0.04 0.95 0.76 2z4nZ1 CYS 5 H 0.00 0.69 0.07 -0.55 8.50 8.72 2z4nZ1 CYS 5 HA 0.01 0.10 0.35 -0.75 4.58 4.28 2z4nZ1 CYS 5 HB2 0.00 0.29 0.24 -0.04 2.97 3.46 2z4nZ1 CYS 5 HB3 0.00 -0.45 0.15 -0.04 2.97 2.64 2z4nZ1 GLN 6 H 0.01 0.09 -0.60 -0.55 8.47 7.42 2z4nZ1 GLN 6 HA 0.01 0.08 0.26 -0.75 4.36 3.96 2z4nZ1 GLN 6 HB2 0.02 0.11 -0.09 -0.04 2.15 2.15 2z4nZ1 GLN 6 HB3 0.02 0.30 -0.19 -0.04 2.02 2.11 2z4nZ1 GLN 6 HG2 0.01 -0.06 -0.20 -0.04 2.40 2.10 2z4nZ1 GLN 6 HG3 0.01 0.02 -0.12 -0.04 2.39 2.26 2z4nZ1 GLN 6 HE21 0.04 0.03 0.03 -0.04 6.97 7.02 2z4nZ1 GLN 6 HE22 0.03 0.05 0.01 -0.04 7.69 7.73 2z4nZ1 VAL 7 H -0.01 0.63 -0.30 -0.55 8.24 8.02 2z4nZ1 VAL 7 HA -0.04 0.21 0.65 -0.75 4.13 4.19 2z4nZ1 VAL 7 HB -0.06 -0.03 0.04 -0.04 2.12 2.03 2z4nZ1 VAL 7 HG13 -0.01 0.06 0.03 -0.04 0.97 1.01 2z4nZ1 VAL 7 HG23 -0.07 0.03 -0.03 -0.04 0.95 0.83 2z4nZ1 THR 8 H -0.01 -0.08 -0.12 -0.55 8.28 7.51 2z4nZ1 THR 8 HA -0.02 0.34 0.86 -0.75 4.39 4.82 2z4nZ1 THR 8 HB -0.01 0.11 0.11 -0.04 4.32 4.49 2z4nZ1 THR 8 HG23 -0.01 0.00 -0.07 -0.04 1.22 1.10 2z4nZ1 GLY 9 H -0.01 -0.05 -0.38 -0.55 8.43 7.45 2z4nZ1 GLY 9 HA2 0.00 -0.05 0.16 -0.51 4.01 3.62 2z4nZ1 GLY 9 HA3 -0.00 0.19 0.27 -0.51 4.01 3.96 2z4nZ1 LYS 10 H 0.00 -0.17 -0.28 -0.55 8.42 7.41 2z4nZ1 LYS 10 HA 0.00 0.18 0.56 -0.75 4.32 4.31 2z4nZ1 LYS 10 HB2 -0.00 -0.02 0.05 -0.04 1.87 1.85 2z4nZ1 LYS 10 HB3 0.00 -0.14 0.19 -0.04 1.79 1.80 2z4nZ1 LYS 10 HG2 0.01 0.17 -0.10 -0.04 1.46 1.50 2z4nZ1 LYS 10 HG3 0.00 0.06 0.03 -0.04 1.46 1.52 2z4nZ1 LYS 10 HD2 -0.00 -0.14 0.03 -0.04 1.69 1.54 2z4nZ1 LYS 10 HD3 -0.01 0.05 -0.02 -0.04 1.68 1.66 2z4nZ1 LYS 10 HE2 -0.01 0.08 0.00 -0.04 2.99 3.02 2z4nZ1 LYS 10 HE3 -0.00 -0.09 0.02 -0.04 2.99 2.88 2z4nZ1 ARG 11 H 0.01 0.18 0.25 -0.55 8.46 8.35 2z4nZ1 ARG 11 HA 0.01 0.24 0.86 -0.75 4.34 4.69 2z4nZ1 ARG 11 HB2 0.01 -0.03 0.04 -0.04 1.90 1.88 2z4nZ1 ARG 11 HB3 0.01 0.12 0.16 -0.04 1.80 2.06 2z4nZ1 ARG 11 HG2 0.01 -0.05 -0.09 -0.04 1.67 1.50 2z4nZ1 ARG 11 HG3 0.01 0.15 0.00 -0.04 1.67 1.79 2z4nZ1 ARG 11 HD2 0.01 -0.04 0.00 -0.04 3.22 3.15 2z4nZ1 ARG 11 HD3 0.01 -0.02 0.03 -0.04 3.22 3.20 2z4nZ1 PRO 12 HA 0.06 0.01 0.75 -0.51 4.44 4.75 2z4nZ1 PRO 12 HB2 0.02 0.12 0.06 -0.04 2.28 2.45 2z4nZ1 PRO 12 HB3 0.03 -0.04 0.21 -0.04 2.02 2.18 2z4nZ1 PRO 12 HG2 0.01 -0.03 0.19 -0.04 2.03 2.16 2z4nZ1 PRO 12 HG3 0.01 0.04 0.11 -0.04 2.03 2.15 2z4nZ1 PRO 12 HD2 0.01 0.03 0.26 -0.04 3.68 3.94 2z4nZ1 PRO 12 HD3 0.01 0.34 0.27 -0.04 3.65 4.23 2z4nZ1 VAL 13 H 0.12 0.12 0.21 -0.55 8.24 8.14 2z4nZ1 VAL 13 HA 0.06 0.15 0.82 -0.75 4.13 4.41 2z4nZ1 VAL 13 HB 0.14 0.04 0.10 -0.04 2.12 2.37 2z4nZ1 VAL 13 HG13 0.05 0.02 -0.03 -0.04 0.97 0.97 2z4nZ1 VAL 13 HG23 0.24 -0.03 0.02 -0.04 0.95 1.14 2z4nZ1 THR 14 H 0.05 0.16 0.22 -0.55 8.28 8.15 2z4nZ1 THR 14 HA -0.09 0.10 1.02 -0.75 4.39 4.67 2z4nZ1 THR 14 HB -0.05 0.01 0.08 -0.04 4.32 4.32 2z4nZ1 THR 14 HG23 -0.00 0.04 -0.03 -0.04 1.22 1.18 2z4nZ1 GLY 15 H -0.18 0.10 0.28 -0.55 8.43 8.09 2z4nZ1 GLY 15 HA2 0.01 0.16 0.51 -0.51 4.01 4.19 2z4nZ1 GLY 15 HA3 -0.04 0.10 0.38 -0.51 4.01 3.95 2z4nZ1 ASN 16 H 0.01 0.27 0.19 -0.55 8.53 8.45 2z4nZ1 ASN 16 HA -0.06 0.29 0.94 -0.75 4.76 5.18 2z4nZ1 ASN 16 HB2 0.01 0.10 0.02 -0.04 2.88 2.97 2z4nZ1 ASN 16 HB3 -0.01 -0.21 0.14 -0.04 2.79 2.66 2z4nZ1 ASN 16 HD21 0.00 0.05 -0.06 -0.04 7.03 6.98 2z4nZ1 ASN 16 HD22 0.01 0.05 -0.04 -0.04 7.74 7.72 2z4nZ1 ASN 17 H -0.03 0.26 0.31 -0.55 8.53 8.52 2z4nZ1 ASN 17 HA -0.01 0.12 0.55 -0.75 4.76 4.67 2z4nZ1 ASN 17 HB2 -0.02 -0.04 0.13 -0.04 2.88 2.91 2z4nZ1 ASN 17 HB3 0.00 -0.02 -0.04 -0.04 2.79 2.68 2z4nZ1 ASN 17 HD21 -0.03 0.03 -0.04 -0.04 7.03 6.95 2z4nZ1 ASN 17 HD22 -0.01 0.01 0.03 -0.04 7.74 7.73 2z4nZ1 ARG 18 H -0.00 -0.07 0.04 -0.55 8.46 7.88 2z4nZ1 ARG 18 HA 0.00 0.26 0.33 -0.75 4.34 4.18 2z4nZ1 ARG 18 HB2 0.02 -0.10 -0.19 -0.04 1.90 1.59 2z4nZ1 ARG 18 HB3 0.03 0.12 -0.04 -0.04 1.80 1.87 2z4nZ1 ARG 18 HG2 0.01 -0.02 0.02 -0.04 1.67 1.64 2z4nZ1 ARG 18 HG3 -0.00 0.01 0.01 -0.04 1.67 1.65 2z4nZ1 ARG 18 HD2 0.01 -0.03 -0.06 -0.04 3.22 3.10 2z4nZ1 ARG 18 HD3 0.00 -0.00 -0.05 -0.04 3.22 3.13 2z4nZ1 SER 19 H 0.01 0.05 -0.13 -0.55 8.46 7.85 2z4nZ1 SER 19 HA 0.04 0.11 0.36 -0.75 4.49 4.25 2z4nZ1 SER 19 HB2 0.05 -0.08 0.14 -0.04 3.95 4.02 2z4nZ1 SER 19 HB3 0.02 -0.00 0.04 -0.04 3.93 3.95 2z4nZ1 HIS 20 H 0.13 0.07 0.14 -0.55 8.41 8.21 2z4nZ1 HIS 20 HA 0.01 0.07 0.40 -0.75 4.63 4.36 2z4nZ1 HIS 20 HB2 0.01 0.03 0.16 -0.04 3.26 3.41 2z4nZ1 HIS 20 HB3 0.00 0.02 0.03 -0.04 3.20 3.20 2z4nZ1 HIS 20 HD2 0.00 0.03 -0.08 -0.04 6.97 6.88 2z4nZ1 HIS 20 HE1 0.00 0.03 0.04 -0.04 7.75 7.78 2z4nZ1 ALA 21 H -0.94 0.13 0.15 -0.55 8.40 7.19 2z4nZ1 ALA 21 HA -0.22 0.01 0.31 -0.75 4.34 3.68 2z4nZ1 ALA 21 HB3 0.01 0.07 -0.02 -0.04 1.41 1.43 2z4nZ1 LEU 22 H -0.12 0.09 -0.49 -0.55 8.37 7.30 2z4nZ1 LEU 22 HA -0.04 0.10 0.20 -0.75 4.35 3.86 2z4nZ1 LEU 22 HB2 -0.04 0.12 0.11 -0.04 1.64 1.79 2z4nZ1 LEU 22 HB3 -0.03 -0.04 0.05 -0.04 1.64 1.58 2z4nZ1 LEU 22 HG -0.11 -0.17 -0.37 -0.04 1.64 0.95 2z4nZ1 LEU 22 HD13 -0.04 0.00 -0.07 -0.04 0.93 0.79 2z4nZ1 LEU 22 HD23 -0.05 0.02 -0.02 -0.04 0.89 0.80 2z4nZ1 ASN 23 H -0.01 0.29 -0.17 -0.55 8.53 8.10 2z4nZ1 ASN 23 HA -0.01 0.20 0.86 -0.75 4.76 5.06 2z4nZ1 ASN 23 HB2 0.01 -0.09 -0.02 -0.04 2.88 2.73 2z4nZ1 ASN 23 HB3 0.00 0.04 -0.06 -0.04 2.79 2.72 2z4nZ1 ASN 23 HD21 0.01 -0.06 -0.13 -0.04 7.03 6.81 2z4nZ1 ASN 23 HD22 0.01 0.32 -0.17 -0.04 7.74 7.85 2z4nZ1 ALA 24 H -0.01 0.20 0.16 -0.55 8.40 8.21 2z4nZ1 ALA 24 HA -0.01 -0.01 0.67 -0.75 4.34 4.24 2z4nZ1 ALA 24 HB3 -0.01 0.03 0.08 -0.04 1.41 1.47 2z4nZ1 THR 25 H -0.02 0.04 0.14 -0.55 8.28 7.89 2z4nZ1 THR 25 HA -0.02 0.14 0.55 -0.75 4.39 4.31 2z4nZ1 THR 25 HB -0.03 0.07 0.01 -0.04 4.32 4.33 2z4nZ1 THR 25 HG23 -0.01 0.10 0.05 -0.04 1.22 1.32 2z4nZ1 LYS 26 H -0.03 0.16 0.12 -0.55 8.42 8.12 2z4nZ1 LYS 26 HA -0.06 0.28 0.65 -0.75 4.32 4.43 2z4nZ1 LYS 26 HB2 -0.04 0.04 0.19 -0.04 1.87 2.01 2z4nZ1 LYS 26 HB3 -0.04 0.03 0.07 -0.04 1.79 1.81 2z4nZ1 LYS 26 HG2 -0.02 -0.09 0.12 -0.04 1.46 1.43 2z4nZ1 LYS 26 HG3 -0.02 0.05 0.06 -0.04 1.46 1.50 2z4nZ1 LYS 26 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.60 2z4nZ1 LYS 26 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 2z4nZ1 LYS 26 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.94 2z4nZ1 LYS 26 HE3 -0.03 0.03 0.01 -0.04 2.99 2.95 2z4nZ1 ARG 27 H -0.15 0.24 0.28 -0.55 8.46 8.27 2z4nZ1 ARG 27 HA -0.10 0.22 0.97 -0.75 4.34 4.67 2z4nZ1 ARG 27 HB2 -0.21 0.09 -0.13 -0.04 1.90 1.61 2z4nZ1 ARG 27 HB3 -0.11 -0.00 -0.06 -0.04 1.80 1.59 2z4nZ1 ARG 27 HG2 -0.13 0.00 -0.37 -0.04 1.67 1.13 2z4nZ1 ARG 27 HG3 -0.18 0.02 -0.16 -0.04 1.67 1.30 2z4nZ1 ARG 27 HD2 -0.50 -0.04 -0.30 -0.04 3.22 2.33 2z4nZ1 ARG 27 HD3 -0.82 -0.10 -0.18 -0.04 3.22 2.08 2z4nZ1 ARG 28 H -0.40 -0.14 0.09 -0.55 8.46 7.45 2z4nZ1 ARG 28 HA -0.31 -0.17 0.66 -0.75 4.34 3.77 2z4nZ1 ARG 28 HB2 -0.07 0.00 -0.04 -0.04 1.90 1.75 2z4nZ1 ARG 28 HB3 -0.10 -0.10 -0.40 -0.04 1.80 1.15 2z4nZ1 ARG 28 HG2 -0.08 0.05 0.21 -0.04 1.67 1.82 2z4nZ1 ARG 28 HG3 -0.03 0.09 -0.24 -0.04 1.67 1.45 2z4nZ1 ARG 28 HD2 -0.04 -0.10 -0.08 -0.04 3.22 2.96 2z4nZ1 ARG 28 HD3 -0.04 -0.00 0.01 -0.04 3.22 3.15 2z4nZ1 PHE 29 H -0.08 0.19 0.16 -0.55 8.34 8.05 2z4nZ1 PHE 29 HA 0.00 0.15 0.70 -0.75 4.62 4.71 2z4nZ1 PHE 29 HB2 -0.00 -0.05 -0.03 -0.04 3.15 3.03 2z4nZ1 PHE 29 HB3 0.00 0.01 0.08 -0.04 3.06 3.11 2z4nZ1 PHE 29 HD2 0.00 0.04 -0.09 -0.04 7.28 7.18 2z4nZ1 PHE 29 HE2 0.00 0.05 -0.10 -0.04 7.38 7.29 2z4nZ1 PHE 29 HZ 0.00 0.02 -0.03 -0.04 7.32 7.28 2z4nZ1 LEU 30 H 0.14 0.22 0.19 -0.55 8.37 8.38 2z4nZ1 LEU 30 HA 0.06 0.10 0.83 -0.75 4.35 4.59 2z4nZ1 LEU 30 HB2 0.02 0.07 0.05 -0.04 1.64 1.74 2z4nZ1 LEU 30 HB3 0.03 0.06 -0.09 -0.04 1.64 1.60 2z4nZ1 LEU 30 HG 0.03 0.02 0.04 -0.04 1.64 1.69 2z4nZ1 LEU 30 HD13 0.01 0.00 -0.02 -0.04 0.93 0.87 2z4nZ1 LEU 30 HD23 0.03 -0.05 -0.04 -0.04 0.89 0.79 2z4nZ1 PRO 31 HA 0.00 -0.03 0.34 -0.51 4.44 4.25 2z4nZ1 PRO 31 HB2 -0.01 0.08 -0.15 -0.04 2.28 2.16 2z4nZ1 PRO 31 HB3 -0.01 -0.18 0.07 -0.04 2.02 1.87 2z4nZ1 PRO 31 HG2 0.01 0.31 -0.09 -0.04 2.03 2.22 2z4nZ1 PRO 31 HG3 0.01 -0.00 -0.20 -0.04 2.03 1.80 2z4nZ1 PRO 31 HD2 0.01 0.22 0.10 -0.04 3.68 3.97 2z4nZ1 PRO 31 HD3 0.03 0.10 -0.04 -0.04 3.65 3.71 2z4nZ1 ASN 32 H -0.03 -0.08 0.17 -0.55 8.53 8.05 2z4nZ1 ASN 32 HA -0.08 0.25 0.68 -0.75 4.76 4.86 2z4nZ1 ASN 32 HB2 -0.01 -0.02 0.22 -0.04 2.88 3.03 2z4nZ1 ASN 32 HB3 -0.06 -0.41 0.27 -0.04 2.79 2.55 2z4nZ1 ASN 32 HD21 0.08 0.05 0.02 -0.04 7.03 7.14 2z4nZ1 ASN 32 HD22 0.04 -0.05 0.04 -0.04 7.74 7.73 2z4nZ1 LEU 33 H -0.09 -0.37 0.25 -0.55 8.37 7.62 2z4nZ1 LEU 33 HA -0.06 0.18 0.68 -0.75 4.35 4.40 2z4nZ1 LEU 33 HB2 -0.09 0.17 -0.11 -0.04 1.64 1.56 2z4nZ1 LEU 33 HB3 -0.03 0.06 -0.10 -0.04 1.64 1.53 2z4nZ1 LEU 33 HG -0.04 -0.29 -0.26 -0.04 1.64 1.01 2z4nZ1 LEU 33 HD13 -0.04 0.08 -0.63 -0.04 0.93 0.30 2z4nZ1 LEU 33 HD23 -0.00 0.05 -0.48 -0.04 0.89 0.42 2z4nZ1 HIS 34 H 0.06 0.18 0.21 -0.55 8.41 8.31 2z4nZ1 HIS 34 HA 0.04 0.21 0.52 -0.75 4.63 4.64 2z4nZ1 HIS 34 HB2 0.05 -0.13 -0.17 -0.04 3.26 2.97 2z4nZ1 HIS 34 HB3 0.04 0.03 0.06 -0.04 3.20 3.29 2z4nZ1 HIS 34 HD2 0.02 -0.19 -0.24 -0.04 6.97 6.52 2z4nZ1 HIS 34 HE1 0.02 -0.01 0.00 -0.04 7.75 7.72 2z4nZ1 SER 35 H 0.10 -0.00 0.13 -0.55 8.46 8.14 2z4nZ1 SER 35 HA 0.13 0.17 0.71 -0.75 4.49 4.74 2z4nZ1 SER 35 HB2 0.06 0.00 0.01 -0.04 3.95 3.98 2z4nZ1 SER 35 HB3 0.06 -0.05 -0.01 -0.04 3.93 3.89 2z4nZ1 HIS 36 H 0.30 -0.05 0.16 -0.55 8.41 8.27 2z4nZ1 HIS 36 HA -0.05 0.25 0.68 -0.75 4.63 4.76 2z4nZ1 HIS 36 HB2 -0.02 -0.02 -0.06 -0.04 3.26 3.13 2z4nZ1 HIS 36 HB3 0.01 -0.11 -0.01 -0.04 3.20 3.05 2z4nZ1 HIS 36 HD2 -2.81 -0.12 -0.33 -0.04 6.97 3.67 2z4nZ1 HIS 36 HE1 -0.16 0.00 0.04 -0.04 7.75 7.59 2z4nZ1 ARG 37 H -1.23 0.17 0.15 -0.55 8.46 7.00 2z4nZ1 ARG 37 HA -0.24 0.12 0.69 -0.75 4.34 4.15 2z4nZ1 ARG 37 HB2 -0.54 -0.02 0.18 -0.04 1.90 1.47 2z4nZ1 ARG 37 HB3 -0.65 -0.01 0.02 -0.04 1.80 1.13 2z4nZ1 ARG 37 HG2 -0.29 0.01 -0.02 -0.04 1.67 1.33 2z4nZ1 ARG 37 HG3 -0.41 -0.01 0.01 -0.04 1.67 1.22 2z4nZ1 ARG 37 HD2 -1.54 -0.07 -0.12 -0.04 3.22 1.46 2z4nZ1 ARG 37 HD3 -0.42 0.18 -0.09 -0.04 3.22 2.85 2z4nZ1 PHE 38 H 0.23 0.61 0.31 -0.55 8.34 8.93 2z4nZ1 PHE 38 HA 0.29 0.13 0.96 -0.75 4.62 5.25 2z4nZ1 PHE 38 HB2 0.15 0.09 0.04 -0.04 3.15 3.39 2z4nZ1 PHE 38 HB3 0.17 -0.05 -0.12 -0.04 3.06 3.02 2z4nZ1 PHE 38 HD2 0.16 0.05 -0.08 -0.04 7.28 7.36 2z4nZ1 PHE 38 HE2 0.14 -0.05 -0.06 -0.04 7.38 7.36 2z4nZ1 PHE 38 HZ 0.07 -0.07 -0.07 -0.04 7.32 7.20 2z4nZ1 TRP 39 H 0.57 0.19 0.07 -0.55 7.97 8.26 2z4nZ1 TRP 39 HA 0.10 0.19 0.82 -0.75 4.62 4.98 2z4nZ1 TRP 39 HB2 -0.20 0.06 0.01 -0.04 3.23 3.06 2z4nZ1 TRP 39 HB3 0.02 0.01 0.18 -0.04 3.23 3.40 2z4nZ1 TRP 39 HD1 -0.09 0.02 -0.01 -0.04 7.22 7.10 2z4nZ1 TRP 39 HE1 -0.12 0.05 -0.02 -0.04 10.20 10.07 2z4nZ1 TRP 39 HE3 -0.50 0.05 -0.22 -0.04 7.59 6.89 2z4nZ1 TRP 39 HZ2 -0.12 0.05 -0.03 -0.04 7.44 7.31 2z4nZ1 TRP 39 HZ3 -0.09 -0.08 -0.56 -0.04 7.13 6.35 2z4nZ1 TRP 39 HH2 -0.10 0.27 -0.08 -0.04 7.19 7.24 2z4nZ1 VAL 40 H 0.01 0.51 0.18 -0.55 8.24 8.39 2z4nZ1 VAL 40 HA -0.10 0.04 0.31 -0.75 4.13 3.62 2z4nZ1 VAL 40 HB -0.12 -0.04 0.07 -0.04 2.12 1.99 2z4nZ1 VAL 40 HG13 0.07 0.06 0.05 -0.04 0.97 1.10 2z4nZ1 VAL 40 HG23 -0.31 0.15 -0.14 -0.04 0.95 0.61 2z4nZ1 GLU 41 H -1.80 0.13 -0.52 -0.55 8.60 5.86 2z4nZ1 GLU 41 HA -1.65 0.06 0.26 -0.75 4.29 2.21 2z4nZ1 GLU 41 HB2 -0.47 0.13 -0.29 -0.04 2.09 1.42 2z4nZ1 GLU 41 HB3 -0.29 0.02 0.20 -0.04 1.99 1.88 2z4nZ1 GLU 41 HG2 0.05 -0.01 -0.01 -0.04 2.34 2.33 2z4nZ1 GLU 41 HG3 -0.02 0.01 -0.02 -0.04 2.34 2.27 2z4nZ1 SER 42 H -0.27 0.74 0.41 -0.55 8.46 8.79 2z4nZ1 SER 42 HA -0.14 0.09 0.41 -0.75 4.49 4.10 2z4nZ1 SER 42 HB2 -0.08 0.04 0.07 -0.04 3.95 3.93 2z4nZ1 SER 42 HB3 -0.11 0.03 0.19 -0.04 3.93 4.00 2z4nZ1 GLU 43 H -0.19 0.09 -0.25 -0.55 8.60 7.71 2z4nZ1 GLU 43 HA -0.07 0.18 0.41 -0.75 4.29 4.06 2z4nZ1 GLU 43 HB2 -0.03 0.04 0.06 -0.04 2.09 2.12 2z4nZ1 GLU 43 HB3 -0.08 -0.13 -0.01 -0.04 1.99 1.74 2z4nZ1 GLU 43 HG2 -0.01 -0.01 0.09 -0.04 2.34 2.36 2z4nZ1 GLU 43 HG3 -0.01 0.07 0.07 -0.04 2.34 2.44 2z4nZ1 LYS 44 H -0.40 0.20 -1.38 -0.55 8.42 6.28 2z4nZ1 LYS 44 HA -0.66 0.03 0.20 -0.75 4.32 3.13 2z4nZ1 LYS 44 HB2 -0.06 0.06 -0.40 -0.04 1.87 1.42 2z4nZ1 LYS 44 HB3 0.04 -0.01 0.09 -0.04 1.79 1.87 2z4nZ1 LYS 44 HG2 0.07 -0.03 0.02 -0.04 1.46 1.48 2z4nZ1 LYS 44 HG3 0.22 -0.08 0.08 -0.04 1.46 1.65 2z4nZ1 LYS 44 HD2 -0.13 0.38 0.12 -0.04 1.69 2.03 2z4nZ1 LYS 44 HD3 -0.03 0.03 0.02 -0.04 1.68 1.65 2z4nZ1 LYS 44 HE2 0.07 -0.03 0.01 -0.04 2.99 3.00 2z4nZ1 LYS 44 HE3 0.19 -0.06 0.02 -0.04 2.99 3.09 2z4nZ1 ARG 45 H -0.28 -0.11 -0.76 -0.55 8.46 6.76 2z4nZ1 ARG 45 HA 0.27 0.24 0.90 -0.75 4.34 5.00 2z4nZ1 ARG 45 HB2 0.05 0.20 -0.05 -0.04 1.90 2.07 2z4nZ1 ARG 45 HB3 0.06 -0.11 -0.00 -0.04 1.80 1.71 2z4nZ1 ARG 45 HG2 0.18 -0.12 -0.20 -0.04 1.67 1.49 2z4nZ1 ARG 45 HG3 0.18 -0.00 0.02 -0.04 1.67 1.82 2z4nZ1 ARG 45 HD2 0.06 0.01 -0.03 -0.04 3.22 3.22 2z4nZ1 ARG 45 HD3 0.05 0.08 -0.02 -0.04 3.22 3.29 2z4nZ1 PHE 46 H 0.51 0.23 0.06 -0.55 8.34 8.59 2z4nZ1 PHE 46 HA 0.62 0.16 0.81 -0.75 4.62 5.46 2z4nZ1 PHE 46 HB2 0.25 0.00 0.09 -0.04 3.15 3.45 2z4nZ1 PHE 46 HB3 0.14 0.01 0.21 -0.04 3.06 3.37 2z4nZ1 PHE 46 HD2 0.11 0.19 -0.23 -0.04 7.28 7.31 2z4nZ1 PHE 46 HE2 -0.07 -0.02 -0.19 -0.04 7.38 7.06 2z4nZ1 PHE 46 HZ -0.17 0.01 -0.07 -0.04 7.32 7.05 2z4nZ1 VAL 47 H 0.33 0.11 -0.30 -0.55 8.24 7.84 2z4nZ1 VAL 47 HA 0.19 0.04 0.41 -0.75 4.13 4.03 2z4nZ1 VAL 47 HB 0.26 -0.00 0.07 -0.04 2.12 2.41 2z4nZ1 VAL 47 HG13 0.24 0.00 -0.02 -0.04 0.97 1.15 2z4nZ1 VAL 47 HG23 0.23 -0.01 -0.10 -0.04 0.95 1.03 2z4nZ1 THR 48 H 0.14 0.16 0.25 -0.55 8.28 8.27 2z4nZ1 THR 48 HA 0.19 0.14 1.12 -0.75 4.39 5.09 2z4nZ1 THR 48 HB -0.01 0.03 -0.00 -0.04 4.32 4.30 2z4nZ1 THR 48 HG23 0.05 -0.02 0.04 -0.04 1.22 1.26 2z4nZ1 LEU 49 H 0.28 0.56 0.29 -0.55 8.37 8.95 2z4nZ1 LEU 49 HA 0.10 0.20 0.87 -0.75 4.35 4.77 2z4nZ1 LEU 49 HB2 0.11 -0.08 -0.00 -0.04 1.64 1.63 2z4nZ1 LEU 49 HB3 0.04 -0.01 0.01 -0.04 1.64 1.64 2z4nZ1 LEU 49 HG 0.11 -0.04 -0.47 -0.04 1.64 1.21 2z4nZ1 LEU 49 HD13 -0.24 0.01 -0.12 -0.04 0.93 0.53 2z4nZ1 LEU 49 HD23 0.08 0.09 -0.10 -0.04 0.89 0.92 2z4nZ1 ARG 50 H 0.07 0.22 0.08 -0.55 8.46 8.27 2z4nZ1 ARG 50 HA 0.08 0.05 0.66 -0.75 4.34 4.37 2z4nZ1 ARG 50 HB2 0.05 0.01 0.12 -0.04 1.90 2.04 2z4nZ1 ARG 50 HB3 0.04 0.08 0.14 -0.04 1.80 2.02 2z4nZ1 ARG 50 HG2 0.02 0.04 0.04 -0.04 1.67 1.72 2z4nZ1 ARG 50 HG3 0.03 -0.05 0.04 -0.04 1.67 1.65 2z4nZ1 ARG 50 HD2 0.04 -0.01 -0.02 -0.04 3.22 3.18 2z4nZ1 ARG 50 HD3 0.04 -0.01 -0.01 -0.04 3.22 3.20 2z4nZ1 VAL 51 H 0.18 0.29 -0.62 -0.55 8.24 7.55 2z4nZ1 VAL 51 HA 0.06 0.14 0.42 -0.75 4.13 4.00 2z4nZ1 VAL 51 HB 0.34 -0.06 0.02 -0.04 2.12 2.37 2z4nZ1 VAL 51 HG13 0.15 -0.00 -0.20 -0.04 0.97 0.88 2z4nZ1 VAL 51 HG23 0.07 0.01 -0.04 -0.04 0.95 0.95 2z4nZ1 SER 52 H 0.04 0.14 0.24 -0.55 8.46 8.34 2z4nZ1 SER 52 HA 0.01 0.06 1.04 -0.75 4.49 4.85 2z4nZ1 SER 52 HB2 -0.01 -0.13 0.23 -0.04 3.95 4.00 2z4nZ1 SER 52 HB3 0.00 0.19 0.08 -0.04 3.93 4.17 2z4nZ1 ALA 53 H 0.02 0.02 0.23 -0.55 8.40 8.12 2z4nZ1 ALA 53 HA 0.06 0.06 0.36 -0.75 4.34 4.08 2z4nZ1 ALA 53 HB3 0.04 0.06 0.13 -0.04 1.41 1.61 2z4nZ1 LYS 54 H 0.03 0.21 0.17 -0.55 8.42 8.28 2z4nZ1 LYS 54 HA 0.01 0.08 0.46 -0.75 4.32 4.11 2z4nZ1 LYS 54 HB2 0.01 0.02 -0.08 -0.04 1.87 1.78 2z4nZ1 LYS 54 HB3 0.01 0.22 0.16 -0.04 1.79 2.14 2z4nZ1 LYS 54 HG2 0.00 -0.04 0.01 -0.04 1.46 1.40 2z4nZ1 LYS 54 HG3 -0.00 0.06 -0.01 -0.04 1.46 1.47 2z4nZ1 LYS 54 HD2 -0.00 0.02 -0.04 -0.04 1.69 1.63 2z4nZ1 LYS 54 HD3 -0.00 -0.06 -0.37 -0.04 1.68 1.21 2z4nZ1 LYS 54 HE2 -0.00 0.01 -0.06 -0.04 2.99 2.89 2z4nZ1 LYS 54 HE3 -0.01 0.03 -0.04 -0.04 2.99 2.94 2z4nZ1 GLY 55 H 0.02 1.10 -0.07 -0.55 8.43 8.93 2z4nZ1 GLY 55 HA2 0.00 0.08 0.37 -0.51 4.01 3.94 2z4nZ1 GLY 55 HA3 0.01 -0.03 0.32 -0.51 4.01 3.80 2z4nZ1 MET 56 H 0.04 0.03 -0.73 -0.55 8.47 7.26 2z4nZ1 MET 56 HA 0.08 0.09 0.53 -0.75 4.52 4.47 2z4nZ1 MET 56 HB2 0.10 0.06 -0.15 -0.04 2.15 2.12 2z4nZ1 MET 56 HB3 0.06 -0.01 -0.08 -0.04 2.03 1.96 2z4nZ1 MET 56 HG2 0.20 0.01 -0.09 -0.04 2.63 2.71 2z4nZ1 MET 56 HG3 0.37 -0.02 -0.08 -0.04 2.56 2.79 2z4nZ1 MET 56 HE3 -0.18 0.02 -0.09 -0.04 2.10 1.81 2z4nZ1 ARG 57 H 0.03 -0.03 -0.10 -0.55 8.46 7.81 2z4nZ1 ARG 57 HA 0.03 0.06 0.31 -0.75 4.34 3.98 2z4nZ1 ARG 57 HB2 0.01 0.18 0.21 -0.04 1.90 2.27 2z4nZ1 ARG 57 HB3 0.01 0.07 -0.01 -0.04 1.80 1.82 2z4nZ1 ARG 57 HG2 0.01 0.09 0.05 -0.04 1.67 1.78 2z4nZ1 ARG 57 HG3 0.02 -0.10 0.09 -0.04 1.67 1.64 2z4nZ1 ARG 57 HD2 0.01 0.04 0.07 -0.04 3.22 3.29 2z4nZ1 ARG 57 HD3 0.01 -0.23 0.19 -0.04 3.22 3.15 2z4nZ1 VAL 58 H 0.01 0.25 -0.78 -0.55 8.24 7.18 2z4nZ1 VAL 58 HA -0.00 0.08 0.36 -0.75 4.13 3.81 2z4nZ1 VAL 58 HB -0.02 0.22 0.03 -0.04 2.12 2.31 2z4nZ1 VAL 58 HG13 -0.02 -0.01 -0.07 -0.04 0.97 0.82 2z4nZ1 VAL 58 HG23 -0.01 0.05 -0.02 -0.04 0.95 0.94 2z4nZ1 ILE 59 H -0.00 0.33 -0.15 -0.55 8.25 7.88 2z4nZ1 ILE 59 HA -0.06 -0.06 0.29 -0.75 4.18 3.59 2z4nZ1 ILE 59 HB 0.10 0.09 0.04 -0.04 1.89 2.08 2z4nZ1 ILE 59 HG12 -0.00 0.07 0.35 -0.04 1.49 1.87 2z4nZ1 ILE 59 HG13 -0.19 -0.07 0.06 -0.04 1.21 0.97 2z4nZ1 ILE 59 HG23 -0.19 -0.02 -0.04 -0.04 0.93 0.64 2z4nZ1 ILE 59 HD13 -0.16 -0.03 0.02 -0.04 0.88 0.66 2z4nZ1 ASP 60 H 0.04 0.34 -0.40 -0.55 8.40 7.84 2z4nZ1 ASP 60 HA 0.05 0.04 0.46 -0.75 4.63 4.42 2z4nZ1 ASP 60 HB2 0.03 0.09 0.03 -0.04 2.71 2.82 2z4nZ1 ASP 60 HB3 0.04 -0.01 0.12 -0.04 2.70 2.81 2z4nZ1 LYS 61 H 0.00 0.34 -0.83 -0.55 8.42 7.38 2z4nZ1 LYS 61 HA 0.00 0.16 0.89 -0.75 4.32 4.62 2z4nZ1 LYS 61 HB2 0.00 0.04 -0.03 -0.04 1.87 1.84 2z4nZ1 LYS 61 HB3 -0.00 -0.02 0.25 -0.04 1.79 1.97 2z4nZ1 LYS 61 HG2 -0.01 -0.06 -0.07 -0.04 1.46 1.28 2z4nZ1 LYS 61 HG3 -0.00 0.02 -0.18 -0.04 1.46 1.25 2z4nZ1 LYS 61 HD2 0.00 0.02 -0.00 -0.04 1.69 1.66 2z4nZ1 LYS 61 HD3 -0.00 -0.03 -0.05 -0.04 1.68 1.57 2z4nZ1 LYS 61 HE2 -0.00 -0.02 -0.04 -0.04 2.99 2.88 2z4nZ1 LYS 61 HE3 -0.00 0.01 -0.04 -0.04 2.99 2.92 2z4nZ1 LYS 62 H -0.01 0.62 0.24 -0.55 8.42 8.71 2z4nZ1 LYS 62 HA -0.02 0.12 0.58 -0.75 4.32 4.24 2z4nZ1 LYS 62 HB2 -0.03 0.01 0.10 -0.04 1.87 1.91 2z4nZ1 LYS 62 HB3 -0.03 -0.04 -0.07 -0.04 1.79 1.61 2z4nZ1 LYS 62 HG2 -0.02 0.02 0.01 -0.04 1.46 1.43 2z4nZ1 LYS 62 HG3 -0.02 -0.00 -0.01 -0.04 1.46 1.39 2z4nZ1 LYS 62 HD2 -0.02 0.01 -0.02 -0.04 1.69 1.62 2z4nZ1 LYS 62 HD3 -0.02 -0.04 -0.02 -0.04 1.68 1.55 2z4nZ1 LYS 62 HE2 -0.04 -0.03 -0.10 -0.04 2.99 2.78 2z4nZ1 LYS 62 HE3 -0.03 0.02 -0.04 -0.04 2.99 2.90 2z4nZ1 GLY 63 H -0.03 0.15 0.02 -0.55 8.43 8.03 2z4nZ1 GLY 63 HA2 -0.02 0.12 0.38 -0.51 4.01 3.98 2z4nZ1 GLY 63 HA3 -0.03 0.15 0.83 -0.51 4.01 4.45 2z4nZ1 ILE 64 H -0.02 0.31 0.18 -0.55 8.25 8.18 2z4nZ1 ILE 64 HA -0.12 0.04 0.39 -0.75 4.18 3.73 2z4nZ1 ILE 64 HB -0.03 0.05 0.05 -0.04 1.89 1.92 2z4nZ1 ILE 64 HG12 0.15 0.05 -0.01 -0.04 1.49 1.64 2z4nZ1 ILE 64 HG13 0.06 -0.00 0.04 -0.04 1.21 1.26 2z4nZ1 ILE 64 HG23 -0.02 0.00 -0.08 -0.04 0.93 0.80 2z4nZ1 ILE 64 HD13 0.04 -0.00 0.09 -0.04 0.88 0.96 2z4nZ1 ASP 65 H -0.06 0.05 -0.39 -0.55 8.40 7.45 2z4nZ1 ASP 65 HA -0.12 0.16 0.70 -0.75 4.63 4.63 2z4nZ1 ASP 65 HB2 -0.05 0.03 0.02 -0.04 2.71 2.66 2z4nZ1 ASP 65 HB3 -0.06 0.08 0.02 -0.04 2.70 2.70 2z4nZ1 THR 66 H -0.06 -0.03 -0.16 -0.55 8.28 7.49 2z4nZ1 THR 66 HA -0.05 0.11 0.41 -0.75 4.39 4.11 2z4nZ1 THR 66 HB -0.05 -0.04 -0.25 -0.04 4.32 3.95 2z4nZ1 THR 66 HG23 -0.03 0.02 0.00 -0.04 1.22 1.17 2z4nZ1 VAL 67 H -0.10 0.90 -0.10 -0.55 8.24 8.40 2z4nZ1 VAL 67 HA -0.09 0.06 0.39 -0.75 4.13 3.73 2z4nZ1 VAL 67 HB -0.18 0.04 0.05 -0.04 2.12 1.99 2z4nZ1 VAL 67 HG13 -0.16 -0.00 -0.13 -0.04 0.97 0.64 2z4nZ1 VAL 67 HG23 -0.10 0.04 -0.08 -0.04 0.95 0.77 2z4nZ1 LEU 68 H -0.20 0.31 -0.24 -0.55 8.37 7.69 2z4nZ1 LEU 68 HA -0.38 -0.04 0.27 -0.75 4.35 3.45 2z4nZ1 LEU 68 HB2 -0.27 -0.00 0.16 -0.04 1.64 1.49 2z4nZ1 LEU 68 HB3 -0.70 0.01 0.07 -0.04 1.64 0.98 2z4nZ1 LEU 68 HG -0.31 0.16 0.15 -0.04 1.64 1.60 2z4nZ1 LEU 68 HD13 -0.24 -0.04 0.01 -0.04 0.93 0.63 2z4nZ1 LEU 68 HD23 -0.89 -0.02 -0.04 -0.04 0.89 -0.10 2z4nZ1 ALA 69 H -0.11 0.06 -0.96 -0.55 8.40 6.84 2z4nZ1 ALA 69 HA -0.04 -0.05 0.43 -0.75 4.34 3.92 2z4nZ1 ALA 69 HB3 -0.04 0.07 0.15 -0.04 1.41 1.55 2z4nZ1 GLU 70 H -0.07 0.33 -0.20 -0.55 8.60 8.12 2z4nZ1 GLU 70 HA -0.03 0.02 0.42 -0.75 4.29 3.94 2z4nZ1 GLU 70 HB2 -0.06 0.10 0.20 -0.04 2.09 2.30 2z4nZ1 GLU 70 HB3 -0.03 -0.11 0.20 -0.04 1.99 2.02 2z4nZ1 GLU 70 HG2 -0.03 -0.05 0.06 -0.04 2.34 2.28 2z4nZ1 GLU 70 HG3 -0.05 0.41 0.25 -0.04 2.34 2.91 2z4nZ1 LEU 71 H -0.03 0.12 0.12 -0.55 8.37 8.03 2z4nZ1 LEU 71 HA -0.01 0.01 0.38 -0.75 4.35 3.97 2z4nZ1 LEU 71 HB2 -0.09 0.04 -0.20 -0.04 1.64 1.34 2z4nZ1 LEU 71 HB3 -0.11 0.09 0.09 -0.04 1.64 1.66 2z4nZ1 LEU 71 HG -0.09 -0.07 -0.14 -0.04 1.64 1.30 2z4nZ1 LEU 71 HD13 0.08 -0.03 -0.33 -0.04 0.93 0.60 2z4nZ1 LEU 71 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 2z4nZ1 ARG 72 H -0.01 0.42 0.36 -0.55 8.46 8.69 2z4nZ1 ARG 72 HA 0.13 0.11 0.40 -0.75 4.34 4.23 2z4nZ1 ARG 72 HB2 0.24 -0.02 0.17 -0.04 1.90 2.25 2z4nZ1 ARG 72 HB3 0.34 -0.05 0.23 -0.04 1.80 2.27 2z4nZ1 ARG 72 HG2 0.04 0.54 0.17 -0.04 1.67 2.38 2z4nZ1 ARG 72 HG3 0.07 -0.08 -0.38 -0.04 1.67 1.24 2z4nZ1 ARG 72 HD2 0.09 -0.09 0.00 -0.04 3.22 3.18 2z4nZ1 ARG 72 HD3 0.21 -0.07 0.03 -0.04 3.22 3.36 2z4nZ1 ALA 73 H 0.01 0.25 -1.23 -0.55 8.40 6.89 2z4nZ1 ALA 73 HA 0.02 0.08 0.43 -0.75 4.34 4.11 2z4nZ1 ALA 73 HB3 -0.00 0.04 0.07 -0.04 1.41 1.47 2z4nZ1 ARG 74 H 0.00 0.03 -0.16 -0.55 8.46 7.78 2z4nZ1 ARG 74 HA 0.00 0.03 0.37 -0.75 4.34 4.00 2z4nZ1 ARG 74 HB2 0.00 -0.01 0.07 -0.04 1.90 1.92 2z4nZ1 ARG 74 HB3 -0.00 -0.12 0.10 -0.04 1.80 1.75 2z4nZ1 ARG 74 HG2 0.01 0.35 0.09 -0.04 1.67 2.08 2z4nZ1 ARG 74 HG3 0.01 0.03 -0.45 -0.04 1.67 1.23 2z4nZ1 ARG 74 HD2 0.01 -0.04 -0.05 -0.04 3.22 3.09 2z4nZ1 ARG 74 HD3 0.00 0.00 -0.05 -0.04 3.22 3.13 2z4nZ1 GLY 75 H 0.03 0.19 -0.70 -0.55 8.43 7.41 2z4nZ1 GLY 75 HA2 0.03 0.16 0.23 -0.51 4.01 3.92 2z4nZ1 GLY 75 HA3 0.02 0.09 0.76 -0.51 4.01 4.36 2z4nZ1 GLU 76 H 0.04 0.24 -0.10 -0.55 8.60 8.24 2z4nZ1 GLU 76 HA 0.03 0.12 0.56 -0.75 4.29 4.24 2z4nZ1 GLU 76 HB2 0.03 0.01 -0.04 -0.04 2.09 2.04 2z4nZ1 GLU 76 HB3 0.05 -0.04 -0.21 -0.04 1.99 1.75 2z4nZ1 GLU 76 HG2 0.04 -0.04 -0.06 -0.04 2.34 2.25 2z4nZ1 GLU 76 HG3 0.04 -0.37 0.15 -0.04 2.34 2.13 2z4nZ1 LYS 77 H 0.05 -0.00 0.05 -0.55 8.42 7.96 2z4nZ1 LYS 77 HA 0.03 0.16 0.33 -0.75 4.32 4.08 2z4nZ1 LYS 77 HB2 0.04 -0.01 0.18 -0.04 1.87 2.04 2z4nZ1 LYS 77 HB3 0.03 0.05 0.14 -0.04 1.79 1.97 2z4nZ1 LYS 77 HG2 0.05 0.03 0.08 -0.04 1.46 1.59 2z4nZ1 LYS 77 HG3 0.09 0.04 0.00 -0.04 1.46 1.55 2z4nZ1 LYS 77 HD2 0.09 -0.18 0.15 -0.04 1.69 1.70 2z4nZ1 LYS 77 HD3 0.05 0.09 0.08 -0.04 1.68 1.86 2z4nZ1 LYS 77 HE2 0.07 -0.05 0.07 -0.04 2.99 3.04 2z4nZ1 LYS 77 HE3 0.08 0.14 0.12 -0.04 2.99 3.28 2z4nZ1 TYR 78 H 0.10 0.03 0.04 -0.55 8.29 7.91 2z4nZ1 TYR 78 HA 0.03 0.04 0.20 -0.75 4.56 4.07 2z4nZ1 TYR 78 HB2 0.01 -0.07 -0.07 -0.04 3.06 2.88 2z4nZ1 TYR 78 HB3 0.00 0.14 -0.62 -0.04 2.98 2.46 2z4nZ1 TYR 78 HD2 0.01 0.03 0.06 -0.04 7.15 7.20 2z4nZ1 TYR 78 HE2 -0.01 -0.00 0.05 -0.04 6.85 6.85