============================================================================= 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 37.828 204.942-100.521 -99.200 -91.000 PHE 28 1.000 21.648 213.732 -97.048 -99.200 -91.000 HIS 33 0.900 11.377 210.511 -83.429 -99.200 -91.000 HIS 35 0.900 6.110 215.368 -76.968 -99.200 -91.000 PHE 37 1.000 5.383 219.509 -78.548 -99.200 -91.000 TRP 38 1.040 -0.478 220.766 -70.383 -99.200 -91.000 TRP6 38 1.020 -2.781 220.282 -70.607 -99.200 -91.000 PHE 45 1.000 -1.767 216.210 -73.394 -99.200 -91.000 TYR 77 0.840 -3.059 224.405 -83.510 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qbcZ1 SER 2 HA 0.01 -0.02 0.14 -0.75 4.49 3.86 2qbcZ1 SER 2 HB2 0.01 -0.04 0.06 -0.04 3.95 3.94 2qbcZ1 SER 2 HB3 0.01 0.03 0.08 -0.04 3.93 4.00 2qbcZ1 ARG 3 H 0.00 0.13 0.04 -0.55 8.46 8.07 2qbcZ1 ARG 3 HA -0.00 -0.02 0.25 -0.75 4.34 3.81 2qbcZ1 ARG 3 HB2 0.00 0.05 0.00 -0.04 1.90 1.91 2qbcZ1 ARG 3 HB3 -0.00 0.00 0.10 -0.04 1.80 1.86 2qbcZ1 ARG 3 HG2 -0.01 0.02 0.03 -0.04 1.67 1.67 2qbcZ1 ARG 3 HG3 0.00 -0.03 -0.01 -0.04 1.67 1.59 2qbcZ1 ARG 3 HD2 0.00 0.00 -0.01 -0.04 3.22 3.17 2qbcZ1 ARG 3 HD3 -0.01 0.03 -0.02 -0.04 3.22 3.19 2qbcZ1 VAL 4 H 0.01 0.11 -0.27 -0.55 8.24 7.53 2qbcZ1 VAL 4 HA 0.01 0.33 1.00 -0.75 4.13 4.72 2qbcZ1 VAL 4 HB 0.01 -0.28 -0.08 -0.04 2.12 1.73 2qbcZ1 VAL 4 HG13 0.01 0.08 -0.09 -0.04 0.97 0.93 2qbcZ1 VAL 4 HG23 0.01 0.05 -0.11 -0.04 0.95 0.87 2qbcZ1 CYS 5 H 0.01 0.56 0.13 -0.55 8.50 8.65 2qbcZ1 CYS 5 HA 0.02 0.04 0.38 -0.75 4.58 4.27 2qbcZ1 CYS 5 HB2 0.01 0.29 0.27 -0.04 2.97 3.50 2qbcZ1 CYS 5 HB3 0.01 -0.47 0.19 -0.04 2.97 2.66 2qbcZ1 GLN 6 H 0.02 0.07 -0.45 -0.55 8.47 7.56 2qbcZ1 GLN 6 HA 0.02 0.07 0.31 -0.75 4.36 4.01 2qbcZ1 GLN 6 HB2 0.03 0.19 -0.10 -0.04 2.15 2.23 2qbcZ1 GLN 6 HB3 0.04 0.25 0.22 -0.04 2.02 2.49 2qbcZ1 GLN 6 HG2 0.04 -0.03 -0.17 -0.04 2.40 2.20 2qbcZ1 GLN 6 HG3 0.04 0.01 0.03 -0.04 2.39 2.43 2qbcZ1 GLN 6 HE21 0.07 -0.83 0.17 -0.04 6.97 6.34 2qbcZ1 GLN 6 HE22 0.06 0.47 -0.03 -0.04 7.69 8.16 2qbcZ1 VAL 7 H 0.03 0.51 -0.45 -0.55 8.24 7.77 2qbcZ1 VAL 7 HA -0.01 0.21 0.69 -0.75 4.13 4.26 2qbcZ1 VAL 7 HB 0.02 -0.01 0.04 -0.04 2.12 2.13 2qbcZ1 VAL 7 HG13 0.03 0.03 -0.03 -0.04 0.97 0.96 2qbcZ1 VAL 7 HG23 -0.04 0.01 0.04 -0.04 0.95 0.92 2qbcZ1 THR 8 H 0.01 -0.22 -0.16 -0.55 8.28 7.36 2qbcZ1 THR 8 HA -0.01 0.32 0.78 -0.75 4.39 4.73 2qbcZ1 THR 8 HB -0.00 0.11 0.11 -0.04 4.32 4.49 2qbcZ1 THR 8 HG23 0.00 0.01 -0.15 -0.04 1.22 1.04 2qbcZ1 GLY 9 H 0.01 -0.16 -0.19 -0.55 8.43 7.54 2qbcZ1 GLY 9 HA2 0.01 -0.02 0.23 -0.51 4.01 3.71 2qbcZ1 GLY 9 HA3 0.00 0.21 0.35 -0.51 4.01 4.05 2qbcZ1 LYS 10 H 0.01 -0.18 -0.09 -0.55 8.42 7.61 2qbcZ1 LYS 10 HA 0.00 0.23 0.70 -0.75 4.32 4.50 2qbcZ1 LYS 10 HB2 0.01 -0.23 0.18 -0.04 1.87 1.79 2qbcZ1 LYS 10 HB3 0.01 0.08 0.11 -0.04 1.79 1.95 2qbcZ1 LYS 10 HG2 -0.00 0.12 0.03 -0.04 1.46 1.57 2qbcZ1 LYS 10 HG3 0.00 0.07 -0.07 -0.04 1.46 1.41 2qbcZ1 LYS 10 HD2 0.01 -0.12 0.03 -0.04 1.69 1.57 2qbcZ1 LYS 10 HD3 0.01 -0.02 0.03 -0.04 1.68 1.65 2qbcZ1 LYS 10 HE2 -0.00 0.06 -0.02 -0.04 2.99 2.99 2qbcZ1 LYS 10 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.90 2qbcZ1 ARG 11 H 0.01 0.22 0.23 -0.55 8.46 8.37 2qbcZ1 ARG 11 HA 0.01 0.29 0.83 -0.75 4.34 4.71 2qbcZ1 ARG 11 HB2 0.01 -0.02 0.00 -0.04 1.90 1.85 2qbcZ1 ARG 11 HB3 0.01 0.11 0.14 -0.04 1.80 2.02 2qbcZ1 ARG 11 HG2 0.01 -0.04 -0.08 -0.04 1.67 1.51 2qbcZ1 ARG 11 HG3 0.01 0.10 -0.01 -0.04 1.67 1.73 2qbcZ1 ARG 11 HD2 0.01 -0.04 0.00 -0.04 3.22 3.15 2qbcZ1 ARG 11 HD3 0.01 -0.01 0.02 -0.04 3.22 3.20 2qbcZ1 PRO 12 HA 0.06 0.30 0.84 -0.51 4.44 5.12 2qbcZ1 PRO 12 HB2 0.04 -0.01 -0.06 -0.04 2.28 2.21 2qbcZ1 PRO 12 HB3 0.03 -0.02 0.11 -0.04 2.02 2.10 2qbcZ1 PRO 12 HG2 0.02 -0.02 0.17 -0.04 2.03 2.16 2qbcZ1 PRO 12 HG3 0.02 0.01 0.06 -0.04 2.03 2.08 2qbcZ1 PRO 12 HD2 0.02 0.03 0.24 -0.04 3.68 3.93 2qbcZ1 PRO 12 HD3 0.02 0.38 0.27 -0.04 3.65 4.27 2qbcZ1 VAL 13 H 0.08 0.27 0.33 -0.55 8.24 8.37 2qbcZ1 VAL 13 HA 0.04 0.14 0.79 -0.75 4.13 4.34 2qbcZ1 VAL 13 HB -0.02 0.07 0.09 -0.04 2.12 2.22 2qbcZ1 VAL 13 HG13 -0.02 0.02 -0.00 -0.04 0.97 0.92 2qbcZ1 VAL 13 HG23 -0.06 -0.01 0.09 -0.04 0.95 0.92 2qbcZ1 THR 14 H 0.05 0.12 0.20 -0.55 8.28 8.11 2qbcZ1 THR 14 HA 0.14 0.16 0.80 -0.75 4.39 4.73 2qbcZ1 THR 14 HB 0.05 0.07 0.12 -0.04 4.32 4.52 2qbcZ1 THR 14 HG23 0.03 -0.01 0.07 -0.04 1.22 1.27 2qbcZ1 GLY 15 H 0.13 0.27 -0.03 -0.55 8.43 8.25 2qbcZ1 GLY 15 HA2 0.14 0.11 0.42 -0.51 4.01 4.17 2qbcZ1 GLY 15 HA3 0.44 0.09 0.24 -0.51 4.01 4.27 2qbcZ1 ASN 16 H 0.14 0.25 0.11 -0.55 8.53 8.48 2qbcZ1 ASN 16 HA 0.03 0.25 0.86 -0.75 4.76 5.15 2qbcZ1 ASN 16 HB2 0.04 0.08 -0.02 -0.04 2.88 2.94 2qbcZ1 ASN 16 HB3 0.02 -0.21 0.01 -0.04 2.79 2.57 2qbcZ1 ASN 16 HD21 0.02 0.04 -0.08 -0.04 7.03 6.97 2qbcZ1 ASN 16 HD22 0.03 0.05 -0.06 -0.04 7.74 7.72 2qbcZ1 ASN 17 H 0.00 0.67 0.26 -0.55 8.53 8.92 2qbcZ1 ASN 17 HA -0.03 0.09 0.45 -0.75 4.76 4.52 2qbcZ1 ASN 17 HB2 -0.01 -0.04 0.20 -0.04 2.88 2.99 2qbcZ1 ASN 17 HB3 -0.01 -0.04 -0.03 -0.04 2.79 2.67 2qbcZ1 ASN 17 HD21 -0.07 0.00 -0.00 -0.04 7.03 6.92 2qbcZ1 ASN 17 HD22 -0.05 -0.01 0.03 -0.04 7.74 7.67 2qbcZ1 ARG 18 H 0.01 -0.16 0.01 -0.55 8.46 7.77 2qbcZ1 ARG 18 HA 0.01 0.32 0.27 -0.75 4.34 4.19 2qbcZ1 ARG 18 HB2 0.03 -0.09 -0.30 -0.04 1.90 1.49 2qbcZ1 ARG 18 HB3 0.02 0.11 0.04 -0.04 1.80 1.93 2qbcZ1 ARG 18 HG2 0.01 -0.04 -0.01 -0.04 1.67 1.59 2qbcZ1 ARG 18 HG3 -0.00 0.05 -0.08 -0.04 1.67 1.60 2qbcZ1 ARG 18 HD2 0.02 -0.07 -0.09 -0.04 3.22 3.05 2qbcZ1 ARG 18 HD3 0.01 -0.02 -0.05 -0.04 3.22 3.11 2qbcZ1 SER 19 H 0.01 0.02 -0.11 -0.55 8.46 7.84 2qbcZ1 SER 19 HA 0.03 0.08 0.35 -0.75 4.49 4.20 2qbcZ1 SER 19 HB2 0.04 -0.09 0.13 -0.04 3.95 4.00 2qbcZ1 SER 19 HB3 0.02 -0.02 0.04 -0.04 3.93 3.93 2qbcZ1 HIS 20 H 0.13 0.06 0.15 -0.55 8.41 8.21 2qbcZ1 HIS 20 HA 0.00 0.08 0.40 -0.75 4.63 4.36 2qbcZ1 HIS 20 HB2 0.00 0.03 0.17 -0.04 3.26 3.42 2qbcZ1 HIS 20 HB3 0.00 0.02 0.01 -0.04 3.20 3.19 2qbcZ1 HIS 20 HD2 0.00 0.04 0.01 -0.04 6.97 6.97 2qbcZ1 HIS 20 HE1 0.00 0.03 0.04 -0.04 7.75 7.78 2qbcZ1 ALA 21 H -0.64 0.15 0.16 -0.55 8.40 7.52 2qbcZ1 ALA 21 HA -0.09 0.02 0.32 -0.75 4.34 3.84 2qbcZ1 ALA 21 HB3 0.04 0.07 0.02 -0.04 1.41 1.49 2qbcZ1 LEU 22 H -0.11 0.05 -0.57 -0.55 8.37 7.19 2qbcZ1 LEU 22 HA -0.04 0.13 0.15 -0.75 4.35 3.84 2qbcZ1 LEU 22 HB2 -0.04 0.16 -0.19 -0.04 1.64 1.53 2qbcZ1 LEU 22 HB3 -0.03 -0.04 0.16 -0.04 1.64 1.69 2qbcZ1 LEU 22 HG -0.10 -0.10 -0.15 -0.04 1.64 1.24 2qbcZ1 LEU 22 HD13 -0.04 -0.00 -0.05 -0.04 0.93 0.80 2qbcZ1 LEU 22 HD23 -0.04 0.02 -0.01 -0.04 0.89 0.81 2qbcZ1 ASN 23 H -0.00 0.39 -0.44 -0.55 8.53 7.94 2qbcZ1 ASN 23 HA -0.00 0.06 0.44 -0.75 4.76 4.51 2qbcZ1 ASN 23 HB2 0.01 -0.07 -0.01 -0.04 2.88 2.77 2qbcZ1 ASN 23 HB3 0.01 -0.00 -0.08 -0.04 2.79 2.68 2qbcZ1 ASN 23 HD21 0.01 -0.02 -0.04 -0.04 7.03 6.94 2qbcZ1 ASN 23 HD22 0.00 -0.02 -0.01 -0.04 7.74 7.68 2qbcZ1 ALA 24 H 0.00 0.18 0.19 -0.55 8.40 8.22 2qbcZ1 ALA 24 HA 0.01 0.00 0.76 -0.75 4.34 4.35 2qbcZ1 ALA 24 HB3 0.01 0.03 0.08 -0.04 1.41 1.48 2qbcZ1 THR 25 H 0.01 -0.01 0.15 -0.55 8.28 7.88 2qbcZ1 THR 25 HA 0.00 0.18 0.84 -0.75 4.39 4.66 2qbcZ1 THR 25 HB -0.01 -0.06 0.18 -0.04 4.32 4.40 2qbcZ1 THR 25 HG23 -0.00 0.05 0.04 -0.04 1.22 1.26 2qbcZ1 LYS 26 H 0.00 0.13 0.11 -0.55 8.42 8.12 2qbcZ1 LYS 26 HA 0.02 0.13 0.52 -0.75 4.32 4.24 2qbcZ1 LYS 26 HB2 0.00 -0.01 0.11 -0.04 1.87 1.93 2qbcZ1 LYS 26 HB3 0.01 0.08 0.13 -0.04 1.79 1.97 2qbcZ1 LYS 26 HG2 0.01 -0.06 0.09 -0.04 1.46 1.45 2qbcZ1 LYS 26 HG3 0.01 0.03 0.05 -0.04 1.46 1.51 2qbcZ1 LYS 26 HD2 0.02 -0.00 -0.01 -0.04 1.69 1.66 2qbcZ1 LYS 26 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.62 2qbcZ1 LYS 26 HE2 0.02 0.01 0.02 -0.04 2.99 2.99 2qbcZ1 LYS 26 HE3 0.03 0.06 0.07 -0.04 2.99 3.10 2qbcZ1 ARG 27 H 0.02 0.38 0.32 -0.55 8.46 8.63 2qbcZ1 ARG 27 HA -0.03 0.11 0.56 -0.75 4.34 4.22 2qbcZ1 ARG 27 HB2 -0.14 -0.05 0.16 -0.04 1.90 1.83 2qbcZ1 ARG 27 HB3 -0.07 0.13 -0.14 -0.04 1.80 1.68 2qbcZ1 ARG 27 HG2 -0.07 -0.05 -0.61 -0.04 1.67 0.90 2qbcZ1 ARG 27 HG3 0.00 0.12 -0.54 -0.04 1.67 1.21 2qbcZ1 ARG 27 HD2 -0.41 -0.04 -0.32 -0.04 3.22 2.41 2qbcZ1 ARG 27 HD3 -0.45 -0.20 -0.11 -0.04 3.22 2.41 2qbcZ1 ARG 28 H -0.17 0.27 0.10 -0.55 8.46 8.11 2qbcZ1 ARG 28 HA 0.16 0.04 0.55 -0.75 4.34 4.33 2qbcZ1 ARG 28 HB2 0.06 0.10 -0.07 -0.04 1.90 1.94 2qbcZ1 ARG 28 HB3 0.03 0.24 0.01 -0.04 1.80 2.04 2qbcZ1 ARG 28 HG2 -0.03 -0.09 -0.14 -0.04 1.67 1.36 2qbcZ1 ARG 28 HG3 0.01 0.00 -0.33 -0.04 1.67 1.31 2qbcZ1 ARG 28 HD2 -0.00 -0.02 -0.17 -0.04 3.22 2.98 2qbcZ1 ARG 28 HD3 -0.00 -0.02 -0.12 -0.04 3.22 3.04 2qbcZ1 PHE 29 H 0.41 0.90 0.27 -0.55 8.34 9.37 2qbcZ1 PHE 29 HA -0.00 0.13 0.91 -0.75 4.62 4.91 2qbcZ1 PHE 29 HB2 -0.00 -0.06 0.15 -0.04 3.15 3.21 2qbcZ1 PHE 29 HB3 -0.00 0.02 -0.02 -0.04 3.06 3.02 2qbcZ1 PHE 29 HD2 0.00 0.06 -0.13 -0.04 7.28 7.16 2qbcZ1 PHE 29 HE2 0.00 -0.06 -0.16 -0.04 7.38 7.12 2qbcZ1 PHE 29 HZ 0.00 0.04 -0.08 -0.04 7.32 7.24 2qbcZ1 LEU 30 H 0.04 0.18 0.14 -0.55 8.37 8.18 2qbcZ1 LEU 30 HA 0.05 0.17 0.86 -0.75 4.35 4.68 2qbcZ1 LEU 30 HB2 0.00 0.04 0.09 -0.04 1.64 1.73 2qbcZ1 LEU 30 HB3 0.01 0.04 0.04 -0.04 1.64 1.69 2qbcZ1 LEU 30 HG -0.01 -0.00 -0.05 -0.04 1.64 1.54 2qbcZ1 LEU 30 HD13 -0.01 -0.00 -0.02 -0.04 0.93 0.85 2qbcZ1 LEU 30 HD23 0.02 -0.00 -0.25 -0.04 0.89 0.62 2qbcZ1 PRO 31 HA 0.02 0.01 0.30 -0.51 4.44 4.27 2qbcZ1 PRO 31 HB2 -0.01 -0.01 -0.14 -0.04 2.28 2.09 2qbcZ1 PRO 31 HB3 0.01 -0.16 0.09 -0.04 2.02 1.92 2qbcZ1 PRO 31 HG2 0.01 0.39 -0.06 -0.04 2.03 2.33 2qbcZ1 PRO 31 HG3 0.02 0.03 -0.17 -0.04 2.03 1.87 2qbcZ1 PRO 31 HD2 0.01 0.14 0.09 -0.04 3.68 3.88 2qbcZ1 PRO 31 HD3 0.04 0.20 0.11 -0.04 3.65 3.95 2qbcZ1 ASN 32 H -0.01 -0.02 0.14 -0.55 8.53 8.09 2qbcZ1 ASN 32 HA -0.06 0.23 0.58 -0.75 4.76 4.76 2qbcZ1 ASN 32 HB2 0.02 0.03 0.20 -0.04 2.88 3.08 2qbcZ1 ASN 32 HB3 0.00 -0.55 0.26 -0.04 2.79 2.46 2qbcZ1 ASN 32 HD21 0.08 0.05 0.01 -0.04 7.03 7.13 2qbcZ1 ASN 32 HD22 0.05 -0.01 0.02 -0.04 7.74 7.75 2qbcZ1 LEU 33 H -0.06 -0.25 0.20 -0.55 8.37 7.72 2qbcZ1 LEU 33 HA -0.04 0.08 0.48 -0.75 4.35 4.11 2qbcZ1 LEU 33 HB2 -0.12 0.21 -0.21 -0.04 1.64 1.49 2qbcZ1 LEU 33 HB3 -0.04 -0.02 -0.20 -0.04 1.64 1.34 2qbcZ1 LEU 33 HG -0.03 -0.22 -0.26 -0.04 1.64 1.09 2qbcZ1 LEU 33 HD13 -0.04 0.07 -0.64 -0.04 0.93 0.28 2qbcZ1 LEU 33 HD23 -0.01 0.04 -0.53 -0.04 0.89 0.36 2qbcZ1 HIS 34 H 0.03 0.12 0.30 -0.55 8.41 8.32 2qbcZ1 HIS 34 HA 0.01 0.18 0.51 -0.75 4.63 4.57 2qbcZ1 HIS 34 HB2 0.02 -0.14 -0.20 -0.04 3.26 2.90 2qbcZ1 HIS 34 HB3 0.01 0.04 0.02 -0.04 3.20 3.23 2qbcZ1 HIS 34 HD2 0.01 -0.26 -0.26 -0.04 6.97 6.42 2qbcZ1 HIS 34 HE1 0.01 -0.03 0.03 -0.04 7.75 7.72 2qbcZ1 SER 35 H 0.07 -0.05 0.23 -0.55 8.46 8.17 2qbcZ1 SER 35 HA 0.07 -0.09 0.72 -0.75 4.49 4.43 2qbcZ1 SER 35 HB2 0.02 0.07 -0.14 -0.04 3.95 3.86 2qbcZ1 SER 35 HB3 0.03 -0.07 -0.08 -0.04 3.93 3.77 2qbcZ1 HIS 36 H 0.06 0.04 0.20 -0.55 8.41 8.17 2qbcZ1 HIS 36 HA -0.18 0.28 0.86 -0.75 4.63 4.84 2qbcZ1 HIS 36 HB2 -0.23 -0.03 -0.11 -0.04 3.26 2.85 2qbcZ1 HIS 36 HB3 -0.80 -0.08 -0.01 -0.04 3.20 2.26 2qbcZ1 HIS 36 HD2 -0.17 0.05 -0.02 -0.04 6.97 6.79 2qbcZ1 HIS 36 HE1 -0.09 0.01 -0.04 -0.04 7.75 7.59 2qbcZ1 ARG 37 H -1.06 0.18 0.11 -0.55 8.46 7.13 2qbcZ1 ARG 37 HA -0.31 0.11 0.62 -0.75 4.34 4.01 2qbcZ1 ARG 37 HB2 -0.54 -0.03 0.19 -0.04 1.90 1.48 2qbcZ1 ARG 37 HB3 -0.60 -0.01 0.13 -0.04 1.80 1.28 2qbcZ1 ARG 37 HG2 -0.32 -0.00 0.00 -0.04 1.67 1.31 2qbcZ1 ARG 37 HG3 -0.38 -0.01 0.02 -0.04 1.67 1.26 2qbcZ1 ARG 37 HD2 -1.45 -0.02 -0.08 -0.04 3.22 1.63 2qbcZ1 ARG 37 HD3 -0.50 0.15 -0.02 -0.04 3.22 2.81 2qbcZ1 PHE 38 H 0.10 0.41 0.34 -0.55 8.34 8.63 2qbcZ1 PHE 38 HA 0.32 0.08 0.73 -0.75 4.62 4.99 2qbcZ1 PHE 38 HB2 0.14 0.14 0.13 -0.04 3.15 3.52 2qbcZ1 PHE 38 HB3 0.17 -0.09 -0.14 -0.04 3.06 2.96 2qbcZ1 PHE 38 HD2 0.18 0.01 -0.01 -0.04 7.28 7.42 2qbcZ1 PHE 38 HE2 0.06 -0.02 -0.05 -0.04 7.38 7.32 2qbcZ1 PHE 38 HZ 0.01 -0.07 -0.06 -0.04 7.32 7.16 2qbcZ1 TRP 39 H 0.69 0.17 0.07 -0.55 7.97 8.35 2qbcZ1 TRP 39 HA 0.29 0.15 0.63 -0.75 4.62 4.94 2qbcZ1 TRP 39 HB2 0.22 0.10 0.04 -0.04 3.23 3.55 2qbcZ1 TRP 39 HB3 0.17 -0.01 0.17 -0.04 3.23 3.52 2qbcZ1 TRP 39 HD1 0.01 0.01 -0.00 -0.04 7.22 7.19 2qbcZ1 TRP 39 HE1 -0.06 0.03 -0.01 -0.04 10.20 10.12 2qbcZ1 TRP 39 HE3 -1.16 0.02 0.01 -0.04 7.59 6.41 2qbcZ1 TRP 39 HZ2 -0.11 0.03 0.02 -0.04 7.44 7.35 2qbcZ1 TRP 39 HZ3 -0.40 0.51 0.07 -0.04 7.13 7.27 2qbcZ1 TRP 39 HH2 -0.15 0.10 0.08 -0.04 7.19 7.17 2qbcZ1 VAL 40 H 0.05 0.25 -0.09 -0.55 8.24 7.90 2qbcZ1 VAL 40 HA -0.13 0.05 0.24 -0.75 4.13 3.54 2qbcZ1 VAL 40 HB -0.16 -0.09 -0.06 -0.04 2.12 1.77 2qbcZ1 VAL 40 HG13 0.07 0.05 -0.01 -0.04 0.97 1.04 2qbcZ1 VAL 40 HG23 -0.25 0.02 -0.27 -0.04 0.95 0.41 2qbcZ1 GLU 41 H -1.90 0.14 -0.52 -0.55 8.60 5.77 2qbcZ1 GLU 41 HA -1.86 0.12 0.26 -0.75 4.29 2.05 2qbcZ1 GLU 41 HB2 -0.67 0.14 -0.32 -0.04 2.09 1.20 2qbcZ1 GLU 41 HB3 -0.33 -0.03 0.26 -0.04 1.99 1.86 2qbcZ1 GLU 41 HG2 0.48 0.01 -0.01 -0.04 2.34 2.77 2qbcZ1 GLU 41 HG3 0.05 0.01 -0.02 -0.04 2.34 2.34 2qbcZ1 SER 42 H -0.29 0.58 0.36 -0.55 8.46 8.57 2qbcZ1 SER 42 HA -0.13 0.10 0.39 -0.75 4.49 4.10 2qbcZ1 SER 42 HB2 -0.08 0.04 0.05 -0.04 3.95 3.92 2qbcZ1 SER 42 HB3 -0.11 0.02 0.17 -0.04 3.93 3.97 2qbcZ1 GLU 43 H -0.22 0.05 -0.41 -0.55 8.60 7.47 2qbcZ1 GLU 43 HA -0.08 0.22 0.48 -0.75 4.29 4.16 2qbcZ1 GLU 43 HB2 -0.04 0.06 0.02 -0.04 2.09 2.08 2qbcZ1 GLU 43 HB3 -0.09 -0.19 -0.06 -0.04 1.99 1.61 2qbcZ1 GLU 43 HG2 -0.02 -0.07 0.06 -0.04 2.34 2.28 2qbcZ1 GLU 43 HG3 -0.01 0.12 0.09 -0.04 2.34 2.49 2qbcZ1 LYS 44 H -0.42 0.09 -1.01 -0.55 8.42 6.52 2qbcZ1 LYS 44 HA -0.55 0.03 0.26 -0.75 4.32 3.31 2qbcZ1 LYS 44 HB2 -0.07 0.04 -0.51 -0.04 1.87 1.29 2qbcZ1 LYS 44 HB3 -0.00 0.02 0.03 -0.04 1.79 1.79 2qbcZ1 LYS 44 HG2 0.05 -0.03 0.00 -0.04 1.46 1.44 2qbcZ1 LYS 44 HG3 0.17 -0.04 0.11 -0.04 1.46 1.65 2qbcZ1 LYS 44 HD2 -0.12 0.22 0.11 -0.04 1.69 1.86 2qbcZ1 LYS 44 HD3 -0.03 0.02 -0.02 -0.04 1.68 1.61 2qbcZ1 LYS 44 HE2 0.09 -0.02 0.01 -0.04 2.99 3.02 2qbcZ1 LYS 44 HE3 0.25 -0.04 0.03 -0.04 2.99 3.18 2qbcZ1 ARG 45 H -0.12 -0.10 -1.16 -0.55 8.46 6.53 2qbcZ1 ARG 45 HA 0.11 0.18 0.38 -0.75 4.34 4.26 2qbcZ1 ARG 45 HB2 0.03 0.18 0.06 -0.04 1.90 2.13 2qbcZ1 ARG 45 HB3 0.09 -0.28 0.18 -0.04 1.80 1.75 2qbcZ1 ARG 45 HG2 0.15 -0.18 0.07 -0.04 1.67 1.66 2qbcZ1 ARG 45 HG3 0.11 0.13 0.02 -0.04 1.67 1.89 2qbcZ1 ARG 45 HD2 0.03 0.04 0.01 -0.04 3.22 3.27 2qbcZ1 ARG 45 HD3 0.02 0.10 0.03 -0.04 3.22 3.33 2qbcZ1 PHE 46 H 0.24 -0.23 0.21 -0.55 8.34 8.01 2qbcZ1 PHE 46 HA 0.33 -0.03 0.41 -0.75 4.62 4.57 2qbcZ1 PHE 46 HB2 0.30 0.31 -0.32 -0.04 3.15 3.41 2qbcZ1 PHE 46 HB3 0.16 -0.05 -0.05 -0.04 3.06 3.08 2qbcZ1 PHE 46 HD2 0.26 0.16 -0.12 -0.04 7.28 7.55 2qbcZ1 PHE 46 HE2 0.09 -0.03 -0.15 -0.04 7.38 7.25 2qbcZ1 PHE 46 HZ -0.11 -0.01 -0.04 -0.04 7.32 7.13 2qbcZ1 VAL 47 H 0.25 -0.23 0.21 -0.55 8.24 7.91 2qbcZ1 VAL 47 HA 0.17 0.03 0.37 -0.75 4.13 3.94 2qbcZ1 VAL 47 HB 0.32 -0.01 0.04 -0.04 2.12 2.42 2qbcZ1 VAL 47 HG13 0.30 -0.00 0.12 -0.04 0.97 1.34 2qbcZ1 VAL 47 HG23 0.22 -0.02 -0.01 -0.04 0.95 1.11 2qbcZ1 THR 48 H 0.10 0.12 0.11 -0.55 8.28 8.06 2qbcZ1 THR 48 HA 0.08 0.18 1.18 -0.75 4.39 5.08 2qbcZ1 THR 48 HB -0.15 0.01 0.06 -0.04 4.32 4.21 2qbcZ1 THR 48 HG23 -0.03 -0.02 0.09 -0.04 1.22 1.22 2qbcZ1 LEU 49 H 0.22 0.11 0.05 -0.55 8.37 8.21 2qbcZ1 LEU 49 HA 0.10 0.15 0.65 -0.75 4.35 4.50 2qbcZ1 LEU 49 HB2 0.12 0.04 -0.13 -0.04 1.64 1.63 2qbcZ1 LEU 49 HB3 0.12 0.02 0.03 -0.04 1.64 1.76 2qbcZ1 LEU 49 HG 0.18 -0.05 -0.05 -0.04 1.64 1.68 2qbcZ1 LEU 49 HD13 0.33 0.00 0.00 -0.04 0.93 1.22 2qbcZ1 LEU 49 HD23 -0.01 0.02 -0.10 -0.04 0.89 0.76 2qbcZ1 ARG 50 H 0.07 0.18 0.12 -0.55 8.46 8.28 2qbcZ1 ARG 50 HA 0.06 -0.01 0.68 -0.75 4.34 4.31 2qbcZ1 ARG 50 HB2 0.04 0.01 0.17 -0.04 1.90 2.09 2qbcZ1 ARG 50 HB3 0.03 0.10 0.19 -0.04 1.80 2.09 2qbcZ1 ARG 50 HG2 0.01 -0.04 -0.07 -0.04 1.67 1.54 2qbcZ1 ARG 50 HG3 0.03 0.04 -0.01 -0.04 1.67 1.68 2qbcZ1 ARG 50 HD2 0.01 0.05 -0.03 -0.04 3.22 3.21 2qbcZ1 ARG 50 HD3 0.02 -0.00 0.02 -0.04 3.22 3.22 2qbcZ1 VAL 51 H 0.12 0.15 0.35 -0.55 8.24 8.30 2qbcZ1 VAL 51 HA 0.10 0.34 0.80 -0.75 4.13 4.62 2qbcZ1 VAL 51 HB 0.21 -0.05 -0.01 -0.04 2.12 2.22 2qbcZ1 VAL 51 HG13 0.17 0.03 -0.11 -0.04 0.97 1.01 2qbcZ1 VAL 51 HG23 0.46 0.08 -0.06 -0.04 0.95 1.39 2qbcZ1 SER 52 H 0.06 0.20 0.25 -0.55 8.46 8.42 2qbcZ1 SER 52 HA 0.01 0.09 1.04 -0.75 4.49 4.88 2qbcZ1 SER 52 HB2 0.00 -0.18 0.23 -0.04 3.95 3.96 2qbcZ1 SER 52 HB3 0.01 0.14 0.09 -0.04 3.93 4.12 2qbcZ1 ALA 53 H 0.07 0.14 0.14 -0.55 8.40 8.20 2qbcZ1 ALA 53 HA 0.08 0.05 0.32 -0.75 4.34 4.04 2qbcZ1 ALA 53 HB3 0.09 0.06 0.09 -0.04 1.41 1.62 2qbcZ1 LYS 54 H 0.04 0.20 0.15 -0.55 8.42 8.26 2qbcZ1 LYS 54 HA 0.02 0.07 0.45 -0.75 4.32 4.11 2qbcZ1 LYS 54 HB2 0.02 0.02 -0.08 -0.04 1.87 1.80 2qbcZ1 LYS 54 HB3 0.02 0.27 0.16 -0.04 1.79 2.20 2qbcZ1 LYS 54 HG2 0.01 -0.03 0.03 -0.04 1.46 1.43 2qbcZ1 LYS 54 HG3 0.01 0.06 -0.01 -0.04 1.46 1.48 2qbcZ1 LYS 54 HD2 0.01 0.03 -0.06 -0.04 1.69 1.62 2qbcZ1 LYS 54 HD3 0.01 -0.06 -0.59 -0.04 1.68 1.00 2qbcZ1 LYS 54 HE2 0.00 -0.01 -0.08 -0.04 2.99 2.86 2qbcZ1 LYS 54 HE3 0.00 0.04 -0.05 -0.04 2.99 2.95 2qbcZ1 GLY 55 H 0.03 1.07 -0.37 -0.55 8.43 8.61 2qbcZ1 GLY 55 HA2 0.02 0.08 0.38 -0.51 4.01 3.98 2qbcZ1 GLY 55 HA3 0.03 -0.01 0.34 -0.51 4.01 3.86 2qbcZ1 MET 56 H 0.06 -0.00 -0.74 -0.55 8.47 7.24 2qbcZ1 MET 56 HA 0.10 0.10 0.53 -0.75 4.52 4.49 2qbcZ1 MET 56 HB2 0.07 -0.10 -0.05 -0.04 2.15 2.03 2qbcZ1 MET 56 HB3 0.10 0.07 -0.13 -0.04 2.03 2.04 2qbcZ1 MET 56 HG2 0.37 0.03 -0.10 -0.04 2.63 2.89 2qbcZ1 MET 56 HG3 0.15 -0.01 -0.28 -0.04 2.56 2.38 2qbcZ1 MET 56 HE3 -0.14 0.02 -0.10 -0.04 2.10 1.84 2qbcZ1 ARG 57 H 0.03 0.11 -0.14 -0.55 8.46 7.90 2qbcZ1 ARG 57 HA 0.02 0.05 0.31 -0.75 4.34 3.97 2qbcZ1 ARG 57 HB2 0.01 0.25 0.14 -0.04 1.90 2.26 2qbcZ1 ARG 57 HB3 0.01 0.05 0.02 -0.04 1.80 1.84 2qbcZ1 ARG 57 HG2 0.01 0.07 0.06 -0.04 1.67 1.77 2qbcZ1 ARG 57 HG3 0.02 -0.20 0.12 -0.04 1.67 1.57 2qbcZ1 ARG 57 HD2 0.02 -0.00 0.07 -0.04 3.22 3.26 2qbcZ1 ARG 57 HD3 0.02 -0.10 0.17 -0.04 3.22 3.27 2qbcZ1 VAL 58 H 0.00 0.18 -0.80 -0.55 8.24 7.07 2qbcZ1 VAL 58 HA -0.02 0.11 0.36 -0.75 4.13 3.83 2qbcZ1 VAL 58 HB -0.03 0.15 0.08 -0.04 2.12 2.28 2qbcZ1 VAL 58 HG13 -0.03 -0.00 -0.10 -0.04 0.97 0.80 2qbcZ1 VAL 58 HG23 -0.01 0.02 -0.01 -0.04 0.95 0.91 2qbcZ1 ILE 59 H -0.05 0.27 -0.07 -0.55 8.25 7.84 2qbcZ1 ILE 59 HA -0.13 -0.07 0.29 -0.75 4.18 3.52 2qbcZ1 ILE 59 HB -0.18 0.10 0.02 -0.04 1.89 1.79 2qbcZ1 ILE 59 HG12 -0.06 0.08 0.30 -0.04 1.49 1.77 2qbcZ1 ILE 59 HG13 -0.28 -0.05 0.07 -0.04 1.21 0.91 2qbcZ1 ILE 59 HG23 -0.52 -0.03 -0.00 -0.04 0.93 0.33 2qbcZ1 ILE 59 HD13 -0.15 -0.02 0.02 -0.04 0.88 0.69 2qbcZ1 ASP 60 H -0.02 0.46 -0.37 -0.55 8.40 7.93 2qbcZ1 ASP 60 HA -0.00 0.03 0.41 -0.75 4.63 4.31 2qbcZ1 ASP 60 HB2 0.01 0.08 0.01 -0.04 2.71 2.77 2qbcZ1 ASP 60 HB3 0.02 0.01 0.10 -0.04 2.70 2.78 2qbcZ1 LYS 61 H -0.03 0.30 -0.64 -0.55 8.42 7.50 2qbcZ1 LYS 61 HA -0.01 0.17 0.95 -0.75 4.32 4.67 2qbcZ1 LYS 61 HB2 -0.01 0.03 -0.03 -0.04 1.87 1.82 2qbcZ1 LYS 61 HB3 -0.02 -0.02 0.12 -0.04 1.79 1.84 2qbcZ1 LYS 61 HG2 -0.01 0.00 -0.07 -0.04 1.46 1.34 2qbcZ1 LYS 61 HG3 -0.01 -0.01 0.06 -0.04 1.46 1.45 2qbcZ1 LYS 61 HD2 -0.01 -0.03 -0.04 -0.04 1.69 1.58 2qbcZ1 LYS 61 HD3 -0.01 -0.02 -0.06 -0.04 1.68 1.55 2qbcZ1 LYS 61 HE2 -0.01 0.00 -0.03 -0.04 2.99 2.92 2qbcZ1 LYS 61 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.94 2qbcZ1 LYS 62 H -0.04 0.73 0.25 -0.55 8.42 8.81 2qbcZ1 LYS 62 HA -0.03 0.17 0.80 -0.75 4.32 4.51 2qbcZ1 LYS 62 HB2 -0.05 -0.06 0.02 -0.04 1.87 1.74 2qbcZ1 LYS 62 HB3 -0.05 -0.03 -0.07 -0.04 1.79 1.61 2qbcZ1 LYS 62 HG2 -0.03 0.03 -0.02 -0.04 1.46 1.41 2qbcZ1 LYS 62 HG3 -0.03 -0.01 -0.05 -0.04 1.46 1.33 2qbcZ1 LYS 62 HD2 -0.03 0.00 -0.03 -0.04 1.69 1.59 2qbcZ1 LYS 62 HD3 -0.04 -0.06 -0.07 -0.04 1.68 1.48 2qbcZ1 LYS 62 HE2 -0.04 -0.02 -0.14 -0.04 2.99 2.75 2qbcZ1 LYS 62 HE3 -0.03 0.01 -0.04 -0.04 2.99 2.90 2qbcZ1 GLY 63 H -0.07 0.11 0.11 -0.55 8.43 8.03 2qbcZ1 GLY 63 HA2 -0.07 0.12 0.41 -0.51 4.01 3.97 2qbcZ1 GLY 63 HA3 -0.06 0.20 0.94 -0.51 4.01 4.58 2qbcZ1 ILE 64 H -0.12 0.30 0.17 -0.55 8.25 8.05 2qbcZ1 ILE 64 HA -0.26 0.03 0.37 -0.75 4.18 3.56 2qbcZ1 ILE 64 HB -0.12 0.06 0.02 -0.04 1.89 1.80 2qbcZ1 ILE 64 HG12 -0.10 0.03 -0.06 -0.04 1.49 1.32 2qbcZ1 ILE 64 HG13 -0.32 -0.03 0.06 -0.04 1.21 0.88 2qbcZ1 ILE 64 HG23 -0.21 -0.00 -0.07 -0.04 0.93 0.60 2qbcZ1 ILE 64 HD13 -0.04 0.01 0.08 -0.04 0.88 0.89 2qbcZ1 ASP 65 H -0.10 0.09 -0.39 -0.55 8.40 7.45 2qbcZ1 ASP 65 HA -0.10 0.08 0.47 -0.75 4.63 4.32 2qbcZ1 ASP 65 HB2 -0.07 0.01 0.06 -0.04 2.71 2.67 2qbcZ1 ASP 65 HB3 -0.06 0.09 -0.02 -0.04 2.70 2.67 2qbcZ1 THR 66 H -0.08 0.09 -0.11 -0.55 8.28 7.63 2qbcZ1 THR 66 HA -0.05 0.07 0.36 -0.75 4.39 4.02 2qbcZ1 THR 66 HB -0.06 -0.05 -0.23 -0.04 4.32 3.94 2qbcZ1 THR 66 HG23 -0.04 0.01 0.03 -0.04 1.22 1.18 2qbcZ1 VAL 67 H -0.12 0.67 -0.39 -0.55 8.24 7.86 2qbcZ1 VAL 67 HA -0.09 0.07 0.40 -0.75 4.13 3.75 2qbcZ1 VAL 67 HB -0.20 0.09 0.18 -0.04 2.12 2.15 2qbcZ1 VAL 67 HG13 -0.15 -0.00 -0.12 -0.04 0.97 0.65 2qbcZ1 VAL 67 HG23 -0.14 0.03 -0.18 -0.04 0.95 0.62 2qbcZ1 LEU 68 H -0.22 0.77 0.12 -0.55 8.37 8.51 2qbcZ1 LEU 68 HA -0.42 -0.07 0.22 -0.75 4.35 3.32 2qbcZ1 LEU 68 HB2 -0.23 0.04 0.09 -0.04 1.64 1.50 2qbcZ1 LEU 68 HB3 -0.75 -0.01 0.07 -0.04 1.64 0.90 2qbcZ1 LEU 68 HG -0.30 0.24 0.17 -0.04 1.64 1.71 2qbcZ1 LEU 68 HD13 -0.12 -0.04 -0.03 -0.04 0.93 0.69 2qbcZ1 LEU 68 HD23 -0.97 -0.03 -0.02 -0.04 0.89 -0.17 2qbcZ1 ALA 69 H -0.10 0.21 -0.99 -0.55 8.40 6.97 2qbcZ1 ALA 69 HA -0.03 -0.07 0.37 -0.75 4.34 3.86 2qbcZ1 ALA 69 HB3 -0.04 0.10 0.10 -0.04 1.41 1.52 2qbcZ1 GLU 70 H -0.07 0.49 -0.23 -0.55 8.60 8.24 2qbcZ1 GLU 70 HA -0.02 0.01 0.44 -0.75 4.29 3.97 2qbcZ1 GLU 70 HB2 -0.05 0.08 0.25 -0.04 2.09 2.33 2qbcZ1 GLU 70 HB3 -0.02 -0.12 0.21 -0.04 1.99 2.02 2qbcZ1 GLU 70 HG2 -0.03 -0.06 0.08 -0.04 2.34 2.29 2qbcZ1 GLU 70 HG3 -0.04 0.22 0.20 -0.04 2.34 2.67 2qbcZ1 LEU 71 H -0.02 0.13 0.10 -0.55 8.37 8.03 2qbcZ1 LEU 71 HA 0.01 -0.02 0.38 -0.75 4.35 3.97 2qbcZ1 LEU 71 HB2 -0.13 0.23 -0.23 -0.04 1.64 1.48 2qbcZ1 LEU 71 HB3 0.06 0.12 -0.01 -0.04 1.64 1.77 2qbcZ1 LEU 71 HG -0.21 -0.07 -0.15 -0.04 1.64 1.16 2qbcZ1 LEU 71 HD13 0.01 -0.02 -0.08 -0.04 0.93 0.79 2qbcZ1 LEU 71 HD23 -0.10 0.04 -0.27 -0.04 0.89 0.52 2qbcZ1 ARG 72 H 0.11 0.34 0.36 -0.55 8.46 8.72 2qbcZ1 ARG 72 HA 0.12 0.14 0.41 -0.75 4.34 4.25 2qbcZ1 ARG 72 HB2 0.11 -0.07 0.13 -0.04 1.90 2.03 2qbcZ1 ARG 72 HB3 0.37 -0.05 0.21 -0.04 1.80 2.29 2qbcZ1 ARG 72 HG2 0.07 0.56 0.21 -0.04 1.67 2.47 2qbcZ1 ARG 72 HG3 0.06 -0.07 -0.21 -0.04 1.67 1.41 2qbcZ1 ARG 72 HD2 0.06 -0.09 0.02 -0.04 3.22 3.17 2qbcZ1 ARG 72 HD3 0.15 -0.11 0.04 -0.04 3.22 3.26 2qbcZ1 ALA 73 H 0.03 0.67 -0.83 -0.55 8.40 7.72 2qbcZ1 ALA 73 HA 0.02 0.06 0.41 -0.75 4.34 4.07 2qbcZ1 ALA 73 HB3 0.00 0.01 0.09 -0.04 1.41 1.47 2qbcZ1 ARG 74 H 0.01 0.01 -0.18 -0.55 8.46 7.75 2qbcZ1 ARG 74 HA 0.01 0.06 0.42 -0.75 4.34 4.07 2qbcZ1 ARG 74 HB2 0.01 -0.00 0.07 -0.04 1.90 1.93 2qbcZ1 ARG 74 HB3 0.01 -0.08 0.08 -0.04 1.80 1.77 2qbcZ1 ARG 74 HG2 0.02 0.10 0.12 -0.04 1.67 1.88 2qbcZ1 ARG 74 HG3 0.02 0.05 -0.40 -0.04 1.67 1.30 2qbcZ1 ARG 74 HD2 0.02 -0.03 -0.04 -0.04 3.22 3.12 2qbcZ1 ARG 74 HD3 0.01 0.02 -0.03 -0.04 3.22 3.17 2qbcZ1 GLY 75 H 0.03 0.35 -0.50 -0.55 8.43 7.77 2qbcZ1 GLY 75 HA2 0.03 0.14 0.23 -0.51 4.01 3.90 2qbcZ1 GLY 75 HA3 0.02 0.09 0.78 -0.51 4.01 4.40 2qbcZ1 GLU 76 H 0.05 0.51 -0.04 -0.55 8.60 8.58 2qbcZ1 GLU 76 HA 0.04 0.04 0.35 -0.75 4.29 3.97 2qbcZ1 GLU 76 HB2 0.04 -0.00 0.06 -0.04 2.09 2.14 2qbcZ1 GLU 76 HB3 0.08 -0.12 -0.11 -0.04 1.99 1.79 2qbcZ1 GLU 76 HG2 0.06 -0.03 -0.08 -0.04 2.34 2.24 2qbcZ1 GLU 76 HG3 0.08 -0.24 0.03 -0.04 2.34 2.16 2qbcZ1 LYS 77 H 0.07 -0.00 0.06 -0.55 8.42 7.98 2qbcZ1 LYS 77 HA 0.03 0.18 0.34 -0.75 4.32 4.12 2qbcZ1 LYS 77 HB2 0.05 -0.13 0.20 -0.04 1.87 1.95 2qbcZ1 LYS 77 HB3 0.04 0.08 0.13 -0.04 1.79 1.99 2qbcZ1 LYS 77 HG2 0.06 0.02 0.10 -0.04 1.46 1.60 2qbcZ1 LYS 77 HG3 0.10 -0.03 0.01 -0.04 1.46 1.49 2qbcZ1 LYS 77 HD2 0.04 0.08 0.06 -0.04 1.69 1.82 2qbcZ1 LYS 77 HD3 0.05 0.02 0.04 -0.04 1.68 1.75 2qbcZ1 LYS 77 HE2 0.06 -0.10 0.08 -0.04 2.99 2.98 2qbcZ1 LYS 77 HE3 0.05 0.08 0.04 -0.04 2.99 3.12 2qbcZ1 TYR 78 H 0.10 0.03 0.01 -0.55 8.29 7.88 2qbcZ1 TYR 78 HA 0.04 -0.02 0.15 -0.75 4.56 3.98 2qbcZ1 TYR 78 HB2 0.04 -0.10 -0.06 -0.04 3.06 2.89 2qbcZ1 TYR 78 HB3 0.02 0.06 -0.69 -0.04 2.98 2.34 2qbcZ1 TYR 78 HD2 0.02 0.05 0.04 -0.04 7.15 7.23 2qbcZ1 TYR 78 HE2 0.00 -0.01 0.06 -0.04 6.85 6.87