============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 9 1.000 -8.035 2.076 -3.683 -99.200 -91.000 TYR 15 0.840 -9.168 -4.950 -4.141 -99.200 -91.000 HIS 23 0.900 1.945 -2.545 -2.613 -99.200 -91.000 TYR 31 0.840 4.409 -1.662 3.601 -99.200 -91.000 PHE 37 1.000 1.963 1.092 0.408 -99.200 -91.000 HIS 52 0.900 10.191 1.229 -7.638 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1busA4 GLY 2 H 0.01 0.01 0.15 -0.55 8.43 8.05 1busA4 GLY 2 HA2 0.01 0.01 0.18 -0.51 4.01 3.71 1busA4 GLY 2 HA3 0.01 -0.05 0.16 -0.51 4.01 3.62 1busA4 ALA 3 H 0.01 0.03 0.08 -0.55 8.40 7.97 1busA4 ALA 3 HA 0.01 -0.01 0.32 -0.75 4.34 3.90 1busA4 ALA 3 HB3 0.01 0.07 0.06 -0.04 1.41 1.51 1busA4 GLN 4 H 0.01 -0.10 -0.56 -0.55 8.47 7.27 1busA4 GLN 4 HA -0.00 -0.02 0.22 -0.75 4.36 3.80 1busA4 GLN 4 HB2 0.00 -0.07 0.13 -0.04 2.15 2.17 1busA4 GLN 4 HB3 0.01 -0.09 -0.14 -0.04 2.02 1.76 1busA4 GLN 4 HG2 0.01 -0.06 -0.27 -0.04 2.40 2.04 1busA4 GLN 4 HG3 0.02 0.31 -0.17 -0.04 2.39 2.50 1busA4 GLN 4 HE21 0.02 -0.08 0.02 -0.04 6.97 6.90 1busA4 GLN 4 HE22 0.02 -0.02 0.03 -0.04 7.69 7.68 1busA4 VAL 5 H -0.02 0.03 0.16 -0.55 8.24 7.87 1busA4 VAL 5 HA -0.02 0.17 0.71 -0.75 4.13 4.24 1busA4 VAL 5 HB -0.09 -0.03 0.03 -0.04 2.12 1.99 1busA4 VAL 5 HG13 -0.31 0.04 0.02 -0.04 0.97 0.67 1busA4 VAL 5 HG23 -0.13 -0.00 -0.04 -0.04 0.95 0.73 1busA4 ASP 6 H 0.04 0.19 0.14 -0.55 8.40 8.22 1busA4 ASP 6 HA 0.06 0.23 0.89 -0.75 4.63 5.06 1busA4 ASP 6 HB2 0.14 -0.21 -0.17 -0.04 2.71 2.43 1busA4 ASP 6 HB3 0.07 0.04 0.05 -0.04 2.70 2.81 1busA4 CYS 7 H 0.08 -0.02 0.15 -0.55 8.50 8.17 1busA4 CYS 7 HA 0.10 0.30 0.92 -0.75 4.58 5.15 1busA4 CYS 7 HB2 0.09 0.05 -0.12 -0.04 2.97 2.96 1busA4 CYS 7 HB3 0.07 -0.06 0.08 -0.04 2.97 3.02 1busA4 ALA 8 H 0.07 0.08 0.18 -0.55 8.40 8.18 1busA4 ALA 8 HA 0.06 0.20 0.54 -0.75 4.34 4.39 1busA4 ALA 8 HB3 0.04 0.04 0.09 -0.04 1.41 1.54 1busA4 GLU 9 H 0.09 -0.08 -0.23 -0.55 8.60 7.83 1busA4 GLU 9 HA 0.03 0.19 0.60 -0.75 4.29 4.35 1busA4 GLU 9 HB2 0.08 -0.06 -0.04 -0.04 2.09 2.03 1busA4 GLU 9 HB3 0.02 0.08 0.08 -0.04 1.99 2.12 1busA4 GLU 9 HG2 0.03 0.08 -0.01 -0.04 2.34 2.40 1busA4 GLU 9 HG3 0.02 0.05 -0.01 -0.04 2.34 2.36 1busA4 PHE 10 H 0.19 0.21 -0.82 -0.55 8.34 7.36 1busA4 PHE 10 HA 0.03 0.20 0.57 -0.75 4.62 4.67 1busA4 PHE 10 HZ 0.10 -0.03 -0.02 -0.04 7.32 7.33 1busA4 PHE 10 HB2 0.03 -0.15 -0.29 -0.04 3.15 2.69 1busA4 PHE 10 HB3 0.04 0.07 0.09 -0.04 3.06 3.22 1busA4 PHE 10 HD2 0.05 -0.00 -0.08 -0.04 7.28 7.21 1busA4 PHE 10 HE2 0.11 -0.03 -0.03 -0.04 7.38 7.39 1busA4 LYS 11 H 0.08 0.14 -0.28 -0.55 8.42 7.81 1busA4 LYS 11 HA 0.11 0.16 0.69 -0.75 4.32 4.54 1busA4 LYS 11 HB2 0.05 -0.05 0.11 -0.04 1.87 1.95 1busA4 LYS 11 HB3 0.06 0.01 0.09 -0.04 1.79 1.90 1busA4 LYS 11 HG2 0.04 -0.05 0.12 -0.04 1.46 1.53 1busA4 LYS 11 HG3 0.06 0.17 0.11 -0.04 1.46 1.76 1busA4 LYS 11 HD2 0.03 -0.31 0.13 -0.04 1.69 1.50 1busA4 LYS 11 HD3 0.02 -0.02 0.07 -0.04 1.68 1.71 1busA4 LYS 11 HE2 0.01 -0.07 0.05 -0.04 2.99 2.94 1busA4 LYS 11 HE3 0.02 0.53 0.21 -0.04 2.99 3.72 1busA4 ASP 12 H 0.04 0.05 0.08 -0.55 8.40 8.01 1busA4 ASP 12 HA 0.05 0.19 0.45 -0.75 4.63 4.57 1busA4 ASP 12 HB2 0.01 -0.00 0.04 -0.04 2.71 2.72 1busA4 ASP 12 HB3 0.01 -0.01 0.10 -0.04 2.70 2.76 1busA4 PRO 13 HA 0.02 0.08 0.40 -0.51 4.44 4.44 1busA4 PRO 13 HB2 0.01 0.07 -0.00 -0.04 2.28 2.32 1busA4 PRO 13 HB3 0.00 0.05 0.05 -0.04 2.02 2.08 1busA4 PRO 13 HG2 -0.01 0.02 0.12 -0.04 2.03 2.12 1busA4 PRO 13 HG3 -0.02 0.08 0.03 -0.04 2.03 2.08 1busA4 PRO 13 HD2 0.01 -0.06 0.21 -0.04 3.68 3.80 1busA4 PRO 13 HD3 -0.04 0.25 0.49 -0.04 3.65 4.31 1busA4 LYS 14 H 0.02 0.16 0.11 -0.55 8.42 8.16 1busA4 LYS 14 HA 0.04 0.09 0.36 -0.75 4.32 4.05 1busA4 LYS 14 HB2 0.01 -0.00 0.10 -0.04 1.87 1.93 1busA4 LYS 14 HB3 0.01 -0.02 0.04 -0.04 1.79 1.78 1busA4 LYS 14 HG2 -0.01 -0.02 -0.02 -0.04 1.46 1.36 1busA4 LYS 14 HG3 0.05 0.00 -0.14 -0.04 1.46 1.33 1busA4 LYS 14 HD2 0.03 0.03 0.08 -0.04 1.69 1.78 1busA4 LYS 14 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 1busA4 LYS 14 HE2 0.03 -0.02 0.01 -0.04 2.99 2.97 1busA4 LYS 14 HE3 0.05 -0.04 -0.02 -0.04 2.99 2.94 1busA4 VAL 15 H 0.12 -0.00 -0.67 -0.55 8.24 7.13 1busA4 VAL 15 HA 0.20 0.09 0.24 -0.75 4.13 3.90 1busA4 VAL 15 HB 0.08 0.05 -0.17 -0.04 2.12 2.04 1busA4 VAL 15 HG13 0.07 -0.02 -0.09 -0.04 0.97 0.89 1busA4 VAL 15 HG23 0.08 0.16 -0.05 -0.04 0.95 1.10 1busA4 TYR 16 H 0.52 0.12 0.01 -0.55 8.29 8.39 1busA4 TYR 16 HA 0.03 0.25 0.96 -0.75 4.56 5.04 1busA4 TYR 16 HB2 0.03 -0.01 -0.02 -0.04 3.06 3.02 1busA4 TYR 16 HB3 0.05 0.06 -0.18 -0.04 2.98 2.87 1busA4 TYR 16 HD2 0.07 -0.00 -0.03 -0.04 7.15 7.14 1busA4 TYR 16 HE2 0.08 0.01 -0.05 -0.04 6.85 6.85 1busA4 CYS 17 H -0.02 0.27 -0.03 -0.55 8.50 8.17 1busA4 CYS 17 HA -0.38 0.01 0.62 -0.75 4.58 4.08 1busA4 CYS 17 HB2 -0.08 0.05 0.23 -0.04 2.97 3.13 1busA4 CYS 17 HB3 -0.14 -0.20 0.12 -0.04 2.97 2.70 1busA4 THR 18 H -0.11 0.08 -0.03 -0.55 8.28 7.68 1busA4 THR 18 HA -0.03 0.13 0.47 -0.75 4.39 4.20 1busA4 THR 18 HB 0.03 0.03 0.22 -0.04 4.32 4.55 1busA4 THR 18 HG23 -0.01 0.09 0.15 -0.04 1.22 1.42 1busA4 ARG 19 H -0.06 0.07 0.09 -0.55 8.46 8.01 1busA4 ARG 19 HA 0.06 0.32 0.85 -0.75 4.34 4.81 1busA4 ARG 19 HB2 0.31 -0.07 -0.04 -0.04 1.90 2.05 1busA4 ARG 19 HB3 0.20 -0.06 0.11 -0.04 1.80 2.00 1busA4 ARG 19 HG2 0.23 -0.00 -0.29 -0.04 1.67 1.57 1busA4 ARG 19 HG3 0.23 0.04 -0.05 -0.04 1.67 1.85 1busA4 ARG 19 HD2 0.07 0.03 0.03 -0.04 3.22 3.30 1busA4 ARG 19 HD3 0.08 -0.08 0.11 -0.04 3.22 3.29 1busA4 GLU 20 H 0.07 0.21 0.09 -0.55 8.60 8.42 1busA4 GLU 20 HA 0.00 0.13 0.67 -0.75 4.29 4.34 1busA4 GLU 20 HB2 0.04 0.02 0.23 -0.04 2.09 2.34 1busA4 GLU 20 HB3 0.02 0.04 0.20 -0.04 1.99 2.21 1busA4 GLU 20 HG2 0.02 0.05 0.05 -0.04 2.34 2.41 1busA4 GLU 20 HG3 0.01 0.03 -0.02 -0.04 2.34 2.33 1busA4 SER 21 H -0.03 0.31 -0.11 -0.55 8.46 8.08 1busA4 SER 21 HA 0.00 0.21 0.59 -0.75 4.49 4.54 1busA4 SER 21 HB2 -0.02 -0.13 0.03 -0.04 3.95 3.79 1busA4 SER 21 HB3 0.03 0.04 0.20 -0.04 3.93 4.16 1busA4 ASN 22 H -0.06 0.08 0.02 -0.55 8.53 8.03 1busA4 ASN 22 HA -0.17 0.00 -0.07 -0.75 4.76 3.76 1busA4 ASN 22 HB2 -0.07 -0.03 0.06 -0.04 2.88 2.80 1busA4 ASN 22 HB3 -0.06 0.05 -0.01 -0.04 2.79 2.73 1busA4 ASN 22 HD21 -0.05 0.00 -0.02 -0.04 7.03 6.92 1busA4 ASN 22 HD22 -0.05 0.02 -0.10 -0.04 7.74 7.57 1busA4 PRO 23 HA -0.09 0.20 0.79 -0.51 4.44 4.84 1busA4 PRO 23 HB2 -0.01 -0.14 0.20 -0.04 2.28 2.29 1busA4 PRO 23 HB3 -0.03 0.02 0.07 -0.04 2.02 2.04 1busA4 PRO 23 HG2 -0.01 0.03 0.15 -0.04 2.03 2.17 1busA4 PRO 23 HG3 -0.02 0.02 0.06 -0.04 2.03 2.06 1busA4 PRO 23 HD2 -0.05 0.15 -0.18 -0.04 3.68 3.56 1busA4 PRO 23 HD3 -0.05 -0.16 0.06 -0.04 3.65 3.46 1busA4 HIS 24 H -0.14 0.82 0.30 -0.55 8.41 8.85 1busA4 HIS 24 HA 0.07 0.05 0.60 -0.75 4.63 4.60 1busA4 HIS 24 HD2 -0.09 -0.09 -0.15 -0.04 6.97 6.60 1busA4 HIS 24 HE1 0.42 -0.28 -0.58 -0.04 7.75 7.28 1busA4 HIS 24 HB2 0.03 0.18 0.14 -0.04 3.26 3.57 1busA4 HIS 24 HB3 0.00 -0.08 -0.05 -0.04 3.20 3.03 1busA4 CYS 25 H 0.21 0.59 -0.16 -0.55 8.50 8.59 1busA4 CYS 25 HA 0.15 -0.11 0.73 -0.75 4.58 4.60 1busA4 CYS 25 HB2 0.16 0.17 -0.11 -0.04 2.97 3.15 1busA4 CYS 25 HB3 0.06 -0.00 0.01 -0.04 2.97 2.99 1busA4 GLY 26 H -0.01 0.40 0.45 -0.55 8.43 8.72 1busA4 GLY 26 HA2 -0.45 0.19 0.81 -0.51 4.01 4.05 1busA4 GLY 26 HA3 -0.48 -0.15 0.30 -0.51 4.01 3.16 1busA4 SER 27 H -0.29 0.16 0.28 -0.55 8.46 8.06 1busA4 SER 27 HA -0.10 0.30 0.40 -0.75 4.49 4.34 1busA4 SER 27 HB2 -0.08 0.05 -0.05 -0.04 3.95 3.83 1busA4 SER 27 HB3 -0.10 -0.11 0.07 -0.04 3.93 3.74 1busA4 ASN 28 H -0.08 0.09 0.05 -0.55 8.53 8.04 1busA4 ASN 28 HA -0.04 0.24 0.71 -0.75 4.76 4.92 1busA4 ASN 28 HB2 -0.02 0.01 0.18 -0.04 2.88 3.00 1busA4 ASN 28 HB3 -0.04 0.02 -0.06 -0.04 2.79 2.67 1busA4 ASN 28 HD21 -0.03 0.04 -0.01 -0.04 7.03 6.99 1busA4 ASN 28 HD22 -0.02 -0.01 0.06 -0.04 7.74 7.73 1busA4 GLY 29 H -0.08 0.02 -0.17 -0.55 8.43 7.65 1busA4 GLY 29 HA2 -0.01 0.27 0.98 -0.51 4.01 4.74 1busA4 GLY 29 HA3 -0.03 0.00 0.32 -0.51 4.01 3.80 1busA4 GLU 30 H -0.05 0.04 0.06 -0.55 8.60 8.10 1busA4 GLU 30 HA 0.04 0.20 0.49 -0.75 4.29 4.27 1busA4 GLU 30 HB2 0.15 -0.07 -0.32 -0.04 2.09 1.81 1busA4 GLU 30 HB3 0.16 0.02 0.08 -0.04 1.99 2.21 1busA4 GLU 30 HG2 0.05 -0.04 0.16 -0.04 2.34 2.47 1busA4 GLU 30 HG3 0.04 0.32 0.12 -0.04 2.34 2.78 1busA4 THR 31 H 0.13 0.22 0.15 -0.55 8.28 8.23 1busA4 THR 31 HA 0.14 0.07 1.03 -0.75 4.39 4.88 1busA4 THR 31 HB 0.07 -0.05 0.11 -0.04 4.32 4.42 1busA4 THR 31 HG23 0.07 0.05 -0.18 -0.04 1.22 1.13 1busA4 TYR 32 H 0.37 0.39 0.20 -0.55 8.29 8.70 1busA4 TYR 32 HA 0.07 0.01 0.81 -0.75 4.56 4.70 1busA4 TYR 32 HB2 0.59 0.26 -0.15 -0.04 3.06 3.72 1busA4 TYR 32 HB3 0.73 -0.07 -0.14 -0.04 2.98 3.45 1busA4 TYR 32 HD2 -0.49 -0.11 -0.61 -0.04 7.15 5.90 1busA4 TYR 32 HE2 -0.30 0.02 -0.09 -0.04 6.85 6.43 1busA4 GLY 33 H -0.03 -0.00 0.10 -0.55 8.43 7.95 1busA4 GLY 33 HA2 -0.13 0.37 0.65 -0.51 4.01 4.39 1busA4 GLY 33 HA3 -0.08 -0.16 0.47 -0.51 4.01 3.74 1busA4 ASN 34 H -0.07 0.07 0.18 -0.55 8.53 8.16 1busA4 ASN 34 HA -0.10 0.34 0.44 -0.75 4.76 4.68 1busA4 ASN 34 HB2 -0.09 -0.05 0.14 -0.04 2.88 2.85 1busA4 ASN 34 HB3 -0.17 -0.07 0.03 -0.04 2.79 2.54 1busA4 ASN 34 HD21 -0.07 0.30 0.03 -0.04 7.03 7.25 1busA4 ASN 34 HD22 -0.12 -0.12 -0.15 -0.04 7.74 7.31 1busA4 LYS 35 H 0.03 0.42 0.24 -0.55 8.42 8.55 1busA4 LYS 35 HA 0.10 0.11 0.29 -0.75 4.32 4.07 1busA4 LYS 35 HB2 -0.07 0.08 0.21 -0.04 1.87 2.05 1busA4 LYS 35 HB3 -0.29 -0.01 0.08 -0.04 1.79 1.52 1busA4 LYS 35 HG2 -0.32 0.05 0.04 -0.04 1.46 1.19 1busA4 LYS 35 HG3 -0.32 0.01 0.02 -0.04 1.46 1.12 1busA4 LYS 35 HD2 -0.32 -0.09 0.07 -0.04 1.69 1.31 1busA4 LYS 35 HD3 -0.46 -0.01 0.01 -0.04 1.68 1.18 1busA4 LYS 35 HE2 -0.36 0.14 -0.01 -0.04 2.99 2.72 1busA4 LYS 35 HE3 -0.89 -0.01 -0.04 -0.04 2.99 2.01 1busA4 CYS 36 H -0.21 0.06 -0.17 -0.55 8.50 7.64 1busA4 CYS 36 HA -0.11 0.14 0.40 -0.75 4.58 4.25 1busA4 CYS 36 HB2 -0.15 0.14 0.07 -0.04 2.97 2.99 1busA4 CYS 36 HB3 -0.20 -0.13 0.15 -0.04 2.97 2.74 1busA4 ALA 37 H -0.05 -0.01 -0.20 -0.55 8.40 7.60 1busA4 ALA 37 HA -0.03 0.04 0.34 -0.75 4.34 3.94 1busA4 ALA 37 HB3 -0.05 0.02 0.14 -0.04 1.41 1.47 1busA4 PHE 38 H 0.25 0.68 -0.18 -0.55 8.34 8.53 1busA4 PHE 38 HA -0.02 -0.06 0.26 -0.75 4.62 4.05 1busA4 PHE 38 HZ -0.15 -0.12 -0.24 -0.04 7.32 6.78 1busA4 PHE 38 HB2 0.51 -0.00 -0.18 -0.04 3.15 3.43 1busA4 PHE 38 HB3 0.07 0.23 0.06 -0.04 3.06 3.38 1busA4 PHE 38 HD2 0.21 0.06 -0.35 -0.04 7.28 7.15 1busA4 PHE 38 HE2 -0.11 0.16 -0.12 -0.04 7.38 7.26 1busA4 CYS 39 H 0.27 0.62 -0.18 -0.55 8.50 8.66 1busA4 CYS 39 HA 0.27 -0.01 0.38 -0.75 4.58 4.47 1busA4 CYS 39 HB2 0.15 0.00 0.11 -0.04 2.97 3.19 1busA4 CYS 39 HB3 0.08 0.15 0.21 -0.04 2.97 3.37 1busA4 LYS 40 H 0.05 0.61 -0.00 -0.55 8.42 8.53 1busA4 LYS 40 HA 0.02 -0.03 0.33 -0.75 4.32 3.89 1busA4 LYS 40 HB2 -0.01 0.12 0.19 -0.04 1.87 2.13 1busA4 LYS 40 HB3 -0.01 -0.07 -0.00 -0.04 1.79 1.66 1busA4 LYS 40 HG2 0.01 -0.04 0.03 -0.04 1.46 1.43 1busA4 LYS 40 HG3 0.02 0.07 0.03 -0.04 1.46 1.54 1busA4 LYS 40 HD2 0.01 -0.00 -0.04 -0.04 1.69 1.61 1busA4 LYS 40 HD3 -0.01 -0.05 -0.11 -0.04 1.68 1.47 1busA4 LYS 40 HE2 -0.02 -0.04 -0.03 -0.04 2.99 2.86 1busA4 LYS 40 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 1busA4 ALA 41 H -0.03 0.59 -0.36 -0.55 8.40 8.05 1busA4 ALA 41 HA -0.07 -0.03 0.47 -0.75 4.34 3.95 1busA4 ALA 41 HB3 -0.27 0.01 0.03 -0.04 1.41 1.14 1busA4 VAL 42 H 0.01 0.75 0.06 -0.55 8.24 8.51 1busA4 VAL 42 HA -0.00 -0.05 0.17 -0.75 4.13 3.50 1busA4 VAL 42 HB 0.01 0.10 0.05 -0.04 2.12 2.23 1busA4 VAL 42 HG13 -0.02 -0.03 -0.19 -0.04 0.97 0.68 1busA4 VAL 42 HG23 -0.32 0.04 -0.04 -0.04 0.95 0.59 1busA4 MET 43 H 0.01 0.42 -0.70 -0.55 8.47 7.66 1busA4 MET 43 HA 0.01 -0.04 0.25 -0.75 4.52 3.99 1busA4 MET 43 HB2 0.02 -0.10 0.02 -0.04 2.15 2.05 1busA4 MET 43 HB3 0.01 0.35 0.11 -0.04 2.03 2.46 1busA4 MET 43 HG2 0.00 0.01 -0.29 -0.04 2.63 2.31 1busA4 MET 43 HG3 0.01 -0.05 -0.13 -0.04 2.56 2.35 1busA4 MET 43 HE3 0.00 -0.00 0.05 -0.04 2.10 2.11 1busA4 LYS 44 H -0.00 0.28 -0.11 -0.55 8.42 8.03 1busA4 LYS 44 HA -0.00 0.11 0.61 -0.75 4.32 4.29 1busA4 LYS 44 HB2 -0.01 -0.01 0.07 -0.04 1.87 1.89 1busA4 LYS 44 HB3 -0.01 0.03 0.23 -0.04 1.79 1.99 1busA4 LYS 44 HG2 -0.01 -0.19 -0.24 -0.04 1.46 0.99 1busA4 LYS 44 HG3 -0.01 0.02 -0.01 -0.04 1.46 1.43 1busA4 LYS 44 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.60 1busA4 LYS 44 HD3 -0.01 0.01 0.01 -0.04 1.68 1.65 1busA4 LYS 44 HE2 -0.02 0.10 0.13 -0.04 2.99 3.15 1busA4 LYS 44 HE3 -0.02 -0.04 0.05 -0.04 2.99 2.93 1busA4 SER 45 H -0.01 0.16 0.12 -0.55 8.46 8.18 1busA4 SER 45 HA 0.01 -0.04 0.24 -0.75 4.49 3.93 1busA4 SER 45 HB2 0.01 0.13 -0.37 -0.04 3.95 3.68 1busA4 SER 45 HB3 0.03 -0.10 0.04 -0.04 3.93 3.86 1busA4 GLY 46 H -0.00 0.04 -0.60 -0.55 8.43 7.32 1busA4 GLY 46 HA2 -0.00 -0.04 0.35 -0.51 4.01 3.81 1busA4 GLY 46 HA3 -0.00 0.07 0.61 -0.51 4.01 4.17 1busA4 GLY 47 H -0.01 0.27 -0.29 -0.55 8.43 7.85 1busA4 GLY 47 HA2 -0.01 0.13 0.30 -0.51 4.01 3.93 1busA4 GLY 47 HA3 -0.01 0.10 0.73 -0.51 4.01 4.33 1busA4 LYS 48 H -0.02 0.15 0.04 -0.55 8.42 8.04 1busA4 LYS 48 HA -0.02 0.22 0.97 -0.75 4.32 4.73 1busA4 LYS 48 HB2 -0.02 0.03 -0.06 -0.04 1.87 1.78 1busA4 LYS 48 HB3 -0.02 -0.01 0.15 -0.04 1.79 1.87 1busA4 LYS 48 HG2 -0.03 -0.05 -0.04 -0.04 1.46 1.29 1busA4 LYS 48 HG3 -0.02 0.04 -0.04 -0.04 1.46 1.39 1busA4 LYS 48 HD2 -0.02 -0.00 -0.00 -0.04 1.69 1.63 1busA4 LYS 48 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.58 1busA4 LYS 48 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.96 1busA4 LYS 48 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.90 1busA4 ILE 49 H -0.04 0.32 0.06 -0.55 8.25 8.04 1busA4 ILE 49 HA -0.10 0.13 0.95 -0.75 4.18 4.40 1busA4 ILE 49 HB -0.13 0.05 -0.02 -0.04 1.89 1.74 1busA4 ILE 49 HG12 -0.01 0.01 -0.05 -0.04 1.49 1.40 1busA4 ILE 49 HG13 -0.04 0.03 -0.78 -0.04 1.21 0.38 1busA4 ILE 49 HG23 -0.25 -0.05 0.13 -0.04 0.93 0.72 1busA4 ILE 49 HD13 -0.02 0.01 -0.25 -0.04 0.88 0.58 1busA4 ASN 50 H -0.22 0.14 0.31 -0.55 8.53 8.22 1busA4 ASN 50 HA -0.04 0.10 0.42 -0.75 4.76 4.48 1busA4 ASN 50 HB2 -0.06 -0.03 -0.30 -0.04 2.88 2.45 1busA4 ASN 50 HB3 -0.05 0.08 0.02 -0.04 2.79 2.80 1busA4 ASN 50 HD21 -0.01 -0.02 0.03 -0.04 7.03 6.99 1busA4 ASN 50 HD22 -0.03 -0.01 -0.04 -0.04 7.74 7.62 1busA4 LEU 51 H 0.02 0.08 0.11 -0.55 8.37 8.03 1busA4 LEU 51 HA 0.25 0.16 0.34 -0.75 4.35 4.35 1busA4 LEU 51 HG -0.05 -0.05 0.02 -0.04 1.64 1.52 1busA4 LEU 51 HB2 0.03 -0.02 0.12 -0.04 1.64 1.73 1busA4 LEU 51 HB3 -0.02 0.01 0.00 -0.04 1.64 1.60 1busA4 LEU 51 HD13 -0.03 -0.03 -0.06 -0.04 0.93 0.77 1busA4 LEU 51 HD23 -0.14 0.06 -0.04 -0.04 0.89 0.74 1busA4 LYS 52 H 0.01 0.07 -0.15 -0.55 8.42 7.80 1busA4 LYS 52 HA -0.19 -0.14 0.26 -0.75 4.32 3.50 1busA4 LYS 52 HB2 -0.06 0.12 -0.76 -0.04 1.87 1.13 1busA4 LYS 52 HB3 0.02 -0.26 -0.38 -0.04 1.79 1.13 1busA4 LYS 52 HG2 -0.05 0.13 0.06 -0.04 1.46 1.56 1busA4 LYS 52 HG3 -0.18 -0.16 0.01 -0.04 1.46 1.08 1busA4 LYS 52 HD2 -0.16 -0.22 -0.13 -0.04 1.69 1.15 1busA4 LYS 52 HD3 -0.09 0.13 0.07 -0.04 1.68 1.75 1busA4 LYS 52 HE2 -0.07 0.01 0.07 -0.04 2.99 2.95 1busA4 LYS 52 HE3 -0.14 -0.14 0.00 -0.04 2.99 2.68 1busA4 HIS 53 H -0.25 0.08 0.07 -0.55 8.41 7.77 1busA4 HIS 53 HA 0.01 0.04 0.34 -0.75 4.63 4.26 1busA4 HIS 53 HD2 0.01 -0.00 0.04 -0.04 6.97 6.97 1busA4 HIS 53 HE1 0.01 0.06 -0.02 -0.04 7.75 7.76 1busA4 HIS 53 HB2 0.01 -0.02 0.20 -0.04 3.26 3.41 1busA4 HIS 53 HB3 0.00 -0.01 0.14 -0.04 3.20 3.30 1busA4 ARG 54 H -0.09 0.04 0.12 -0.55 8.46 7.97 1busA4 ARG 54 HA 0.06 0.11 0.41 -0.75 4.34 4.16 1busA4 ARG 54 HB2 -0.03 0.01 -0.03 -0.04 1.90 1.81 1busA4 ARG 54 HB3 -0.07 -0.02 0.13 -0.04 1.80 1.80 1busA4 ARG 54 HG2 -0.23 -0.01 0.03 -0.04 1.67 1.42 1busA4 ARG 54 HG3 -0.51 -0.13 0.09 -0.04 1.67 1.08 1busA4 ARG 54 HD2 0.01 0.13 -0.39 -0.04 3.22 2.93 1busA4 ARG 54 HD3 -0.05 -0.00 -0.09 -0.04 3.22 3.04 1busA4 GLY 55 H 0.05 0.26 -0.05 -0.55 8.43 8.14 1busA4 GLY 55 HA2 0.08 0.05 -0.15 -0.51 4.01 3.48 1busA4 GLY 55 HA3 0.02 -0.11 0.11 -0.51 4.01 3.53 1busA4 LYS 56 H 0.02 0.03 -0.03 -0.55 8.42 7.88 1busA4 LYS 56 HA 0.03 0.00 0.31 -0.75 4.32 3.91 1busA4 LYS 56 HB2 0.01 -0.04 0.09 -0.04 1.87 1.89 1busA4 LYS 56 HB3 0.01 0.02 -0.06 -0.04 1.79 1.71 1busA4 LYS 56 HG2 0.01 0.01 -0.00 -0.04 1.46 1.43 1busA4 LYS 56 HG3 0.01 0.03 0.01 -0.04 1.46 1.47 1busA4 LYS 56 HD2 0.01 -0.09 0.01 -0.04 1.69 1.58 1busA4 LYS 56 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 1busA4 LYS 56 HE2 0.02 0.01 -0.06 -0.04 2.99 2.92 1busA4 LYS 56 HE3 0.01 0.02 -0.12 -0.04 2.99 2.85 1busA4 CYS 57 H 0.04 0.11 0.09 -0.55 8.50 8.19 1busA4 CYS 57 HA 0.06 0.25 0.61 -0.75 4.58 4.75 1busA4 CYS 57 HB2 0.04 -0.04 0.08 -0.04 2.97 3.02 1busA4 CYS 57 HB3 0.04 -0.02 0.05 -0.04 2.97 3.01