============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 5 1.000 10.902 31.656 12.694 -99.200 -91.000 HIS 12 0.900 15.579 21.473 15.011 -99.200 -91.000 TRP 26 1.040 15.760 35.298 15.774 -99.200 -91.000 TRP6 26 1.020 14.358 33.598 16.737 -99.200 -91.000 HIS 33 0.900 12.385 45.254 19.251 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bj6A1 ASN 12 HA -0.04 -0.09 0.22 -0.75 4.76 4.10 1bj6A1 ASN 12 HB2 -0.03 -0.01 0.09 -0.04 2.88 2.90 1bj6A1 ASN 12 HB3 -0.03 0.00 -0.04 -0.04 2.79 2.67 1bj6A1 ASN 12 HD21 -0.02 0.00 -0.01 -0.04 7.03 6.97 1bj6A1 ASN 12 HD22 -0.01 0.01 0.01 -0.04 7.74 7.70 1bj6A1 VAL 13 H -0.07 0.12 0.14 -0.55 8.24 7.88 1bj6A1 VAL 13 HA -0.16 0.20 0.75 -0.75 4.13 4.17 1bj6A1 VAL 13 HB -0.11 0.14 -0.29 -0.04 2.12 1.82 1bj6A1 VAL 13 HG13 -0.10 -0.02 -0.40 -0.04 0.97 0.41 1bj6A1 VAL 13 HG23 -0.26 0.01 -0.14 -0.04 0.95 0.52 1bj6A1 LYS 14 H -0.30 0.20 -0.04 -0.55 8.42 7.72 1bj6A1 LYS 14 HA -0.23 0.20 0.61 -0.75 4.32 4.15 1bj6A1 LYS 14 HB2 -0.13 0.26 -0.09 -0.04 1.87 1.86 1bj6A1 LYS 14 HB3 -0.12 -0.03 -0.12 -0.04 1.79 1.48 1bj6A1 LYS 14 HG2 -0.18 -0.09 0.10 -0.04 1.46 1.24 1bj6A1 LYS 14 HG3 -0.09 0.05 0.01 -0.04 1.46 1.39 1bj6A1 LYS 14 HD2 -0.05 -0.03 -0.06 -0.04 1.69 1.51 1bj6A1 LYS 14 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 1bj6A1 LYS 14 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.89 1bj6A1 LYS 14 HE3 -0.03 0.05 0.00 -0.04 2.99 2.97 1bj6A1 CYS 15 H -0.36 0.51 0.12 -0.55 8.50 8.22 1bj6A1 CYS 15 HA -0.20 -0.19 0.42 -0.75 4.58 3.85 1bj6A1 CYS 15 HB2 -0.51 0.25 -0.09 -0.04 2.97 2.58 1bj6A1 CYS 15 HB3 -0.28 -0.05 0.12 -0.04 2.97 2.72 1bj6A1 PHE 16 H -0.24 -0.02 0.19 -0.55 8.34 7.71 1bj6A1 PHE 16 HA -0.44 0.25 0.66 -0.75 4.62 4.34 1bj6A1 PHE 16 HB2 -0.91 -0.11 0.24 -0.04 3.15 2.33 1bj6A1 PHE 16 HB3 -1.69 0.05 0.23 -0.04 3.06 1.60 1bj6A1 PHE 16 HD2 -0.08 0.02 0.04 -0.04 7.28 7.22 1bj6A1 PHE 16 HE2 -0.01 0.02 0.02 -0.04 7.38 7.36 1bj6A1 PHE 16 HZ -0.01 0.02 0.01 -0.04 7.32 7.30 1bj6A1 ASN 17 H -0.10 0.35 -0.59 -0.55 8.53 7.64 1bj6A1 ASN 17 HA -0.10 0.16 0.50 -0.75 4.76 4.58 1bj6A1 ASN 17 HB2 0.09 -0.00 -0.23 -0.04 2.88 2.70 1bj6A1 ASN 17 HB3 0.07 -0.19 -0.01 -0.04 2.79 2.62 1bj6A1 ASN 17 HD21 0.10 0.06 -0.30 -0.04 7.03 6.85 1bj6A1 ASN 17 HD22 0.09 0.31 -1.08 -0.04 7.74 7.02 1bj6A1 CYS 18 H 0.03 0.01 0.07 -0.55 8.50 8.06 1bj6A1 CYS 18 HA 0.01 0.22 0.67 -0.75 4.58 4.72 1bj6A1 CYS 18 HB2 0.04 0.07 0.10 -0.04 2.97 3.14 1bj6A1 CYS 18 HB3 0.06 0.01 0.06 -0.04 2.97 3.07 1bj6A1 GLY 19 H -0.06 -0.03 0.06 -0.55 8.43 7.85 1bj6A1 GLY 19 HA2 -0.09 0.21 0.18 -0.51 4.01 3.81 1bj6A1 GLY 19 HA3 -0.05 0.15 0.47 -0.51 4.01 4.07 1bj6A1 LYS 20 H -0.09 -0.06 -0.18 -0.55 8.42 7.54 1bj6A1 LYS 20 HA -0.07 0.12 0.56 -0.75 4.32 4.18 1bj6A1 LYS 20 HB2 -0.05 -0.10 -0.00 -0.04 1.87 1.68 1bj6A1 LYS 20 HB3 -0.00 0.11 0.03 -0.04 1.79 1.89 1bj6A1 LYS 20 HG2 0.03 -0.02 -0.07 -0.04 1.46 1.35 1bj6A1 LYS 20 HG3 0.10 0.01 -0.01 -0.04 1.46 1.52 1bj6A1 LYS 20 HD2 0.01 0.01 0.04 -0.04 1.69 1.71 1bj6A1 LYS 20 HD3 -0.01 0.04 -0.02 -0.04 1.68 1.65 1bj6A1 LYS 20 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1bj6A1 LYS 20 HE3 0.01 0.03 -0.03 -0.04 2.99 2.96 1bj6A1 GLU 21 H -0.08 0.13 0.21 -0.55 8.60 8.31 1bj6A1 GLU 21 HA -0.17 0.20 0.85 -0.75 4.29 4.43 1bj6A1 GLU 21 HB2 -0.05 -0.02 0.16 -0.04 2.09 2.14 1bj6A1 GLU 21 HB3 -0.06 0.02 0.12 -0.04 1.99 2.03 1bj6A1 GLU 21 HG2 -0.09 0.09 0.04 -0.04 2.34 2.34 1bj6A1 GLU 21 HG3 -0.08 0.03 -0.02 -0.04 2.34 2.22 1bj6A1 GLY 22 H -0.10 0.50 0.30 -0.55 8.43 8.58 1bj6A1 GLY 22 HA2 -0.03 0.01 0.36 -0.51 4.01 3.83 1bj6A1 GLY 22 HA3 -0.00 0.12 0.50 -0.51 4.01 4.12 1bj6A1 HIS 23 H -0.21 0.20 -0.20 -0.55 8.41 7.66 1bj6A1 HIS 23 HA -0.03 0.11 0.40 -0.75 4.63 4.36 1bj6A1 HIS 23 HB2 -0.01 -0.04 0.05 -0.04 3.26 3.22 1bj6A1 HIS 23 HB3 -0.02 0.19 -0.18 -0.04 3.20 3.15 1bj6A1 HIS 23 HD2 -0.01 0.11 -0.42 -0.04 6.97 6.61 1bj6A1 HIS 23 HE1 -0.02 0.00 -0.10 -0.04 7.75 7.60 1bj6A1 THR 24 H 0.11 0.20 0.13 -0.55 8.28 8.17 1bj6A1 THR 24 HA -0.06 0.11 0.70 -0.75 4.39 4.38 1bj6A1 THR 24 HB 0.05 -0.03 0.09 -0.04 4.32 4.39 1bj6A1 THR 24 HG23 -0.02 0.05 -0.05 -0.04 1.22 1.16 1bj6A1 ALA 25 H 0.06 0.14 0.17 -0.55 8.40 8.22 1bj6A1 ALA 25 HA 0.14 0.04 0.23 -0.75 4.34 4.00 1bj6A1 ALA 25 HB3 0.27 0.01 -0.04 -0.04 1.41 1.61 1bj6A1 ARG 26 H 0.13 -0.06 -0.36 -0.55 8.46 7.62 1bj6A1 ARG 26 HA 0.09 0.15 0.45 -0.75 4.34 4.28 1bj6A1 ARG 26 HB2 0.07 -0.08 -0.01 -0.04 1.90 1.84 1bj6A1 ARG 26 HB3 0.05 0.08 -0.03 -0.04 1.80 1.86 1bj6A1 ARG 26 HG2 0.08 0.07 -0.00 -0.04 1.67 1.78 1bj6A1 ARG 26 HG3 0.12 -0.13 0.01 -0.04 1.67 1.63 1bj6A1 ARG 26 HD2 0.04 0.05 -0.01 -0.04 3.22 3.26 1bj6A1 ARG 26 HD3 0.06 -0.00 -0.01 -0.04 3.22 3.22 1bj6A1 ASN 27 H 0.09 0.09 -0.21 -0.55 8.53 7.95 1bj6A1 ASN 27 HA 0.01 0.09 0.41 -0.75 4.76 4.51 1bj6A1 ASN 27 HB2 0.06 -0.13 0.12 -0.04 2.88 2.89 1bj6A1 ASN 27 HB3 0.09 0.01 0.08 -0.04 2.79 2.92 1bj6A1 ASN 27 HD21 0.06 -0.11 0.08 -0.04 7.03 7.02 1bj6A1 ASN 27 HD22 0.01 0.05 0.02 -0.04 7.74 7.79 1bj6A1 CYS 28 H 0.10 0.20 -0.22 -0.55 8.50 8.03 1bj6A1 CYS 28 HA -0.35 -0.09 0.22 -0.75 4.58 3.60 1bj6A1 CYS 28 HB2 0.28 -0.11 -0.08 -0.04 2.97 3.01 1bj6A1 CYS 28 HB3 0.11 0.28 -0.01 -0.04 2.97 3.31 1bj6A1 ARG 29 H -0.12 0.00 0.14 -0.55 8.46 7.93 1bj6A1 ARG 29 HA -0.03 0.13 0.41 -0.75 4.34 4.09 1bj6A1 ARG 29 HB2 -0.04 -0.11 0.13 -0.04 1.90 1.85 1bj6A1 ARG 29 HB3 -0.02 0.02 0.00 -0.04 1.80 1.76 1bj6A1 ARG 29 HG2 -0.04 0.04 0.05 -0.04 1.67 1.68 1bj6A1 ARG 29 HG3 -0.10 0.02 0.07 -0.04 1.67 1.62 1bj6A1 ARG 29 HD2 -0.03 0.00 0.01 -0.04 3.22 3.16 1bj6A1 ARG 29 HD3 -0.05 0.01 0.01 -0.04 3.22 3.15 1bj6A1 ALA 30 H 0.01 -0.12 -0.09 -0.55 8.40 7.66 1bj6A1 ALA 30 HA 0.02 0.07 0.32 -0.75 4.34 4.00 1bj6A1 ALA 30 HB3 0.04 -0.02 0.00 -0.04 1.41 1.39 1bj6A1 PRO 31 HA 0.05 0.11 0.52 -0.51 4.44 4.61 1bj6A1 PRO 31 HB2 0.04 0.08 0.01 -0.04 2.28 2.37 1bj6A1 PRO 31 HB3 0.03 0.02 0.12 -0.04 2.02 2.15 1bj6A1 PRO 31 HG2 0.03 0.02 0.07 -0.04 2.03 2.11 1bj6A1 PRO 31 HG3 0.02 0.02 0.08 -0.04 2.03 2.11 1bj6A1 PRO 31 HD2 0.03 0.03 0.20 -0.04 3.68 3.90 1bj6A1 PRO 31 HD3 0.02 0.14 0.21 -0.04 3.65 3.98 1bj6A1 ARG 32 H 0.08 0.10 0.16 -0.55 8.46 8.25 1bj6A1 ARG 32 HA 0.17 0.13 0.70 -0.75 4.34 4.59 1bj6A1 ARG 32 HB2 0.39 -0.08 0.14 -0.04 1.90 2.31 1bj6A1 ARG 32 HB3 0.20 0.08 -0.04 -0.04 1.80 2.01 1bj6A1 ARG 32 HG2 0.10 -0.03 0.06 -0.04 1.67 1.75 1bj6A1 ARG 32 HG3 0.11 0.13 -0.09 -0.04 1.67 1.78 1bj6A1 ARG 32 HD2 0.09 -0.04 -0.05 -0.04 3.22 3.18 1bj6A1 ARG 32 HD3 0.25 -0.10 -0.08 -0.04 3.22 3.25 1bj6A1 LYS 33 H 0.40 0.09 0.14 -0.55 8.42 8.50 1bj6A1 LYS 33 HA 0.11 0.09 0.50 -0.75 4.32 4.27 1bj6A1 LYS 33 HB2 0.46 -0.01 -0.05 -0.04 1.87 2.23 1bj6A1 LYS 33 HB3 0.19 0.07 0.09 -0.04 1.79 2.10 1bj6A1 LYS 33 HG2 0.40 -0.04 0.10 -0.04 1.46 1.88 1bj6A1 LYS 33 HG3 0.32 0.04 0.03 -0.04 1.46 1.81 1bj6A1 LYS 33 HD2 0.12 0.01 -0.02 -0.04 1.69 1.75 1bj6A1 LYS 33 HD3 0.13 -0.01 -0.25 -0.04 1.68 1.51 1bj6A1 LYS 33 HE2 0.07 0.01 -0.00 -0.04 2.99 3.02 1bj6A1 LYS 33 HE3 0.06 -0.00 -0.04 -0.04 2.99 2.97 1bj6A1 LYS 34 H 0.01 0.14 0.14 -0.55 8.42 8.16 1bj6A1 LYS 34 HA -0.12 0.17 0.75 -0.75 4.32 4.37 1bj6A1 LYS 34 HB2 -0.06 -0.11 0.13 -0.04 1.87 1.79 1bj6A1 LYS 34 HB3 -0.03 0.06 -0.01 -0.04 1.79 1.76 1bj6A1 LYS 34 HG2 -0.01 0.00 0.05 -0.04 1.46 1.46 1bj6A1 LYS 34 HG3 -0.04 0.03 -0.17 -0.04 1.46 1.24 1bj6A1 LYS 34 HD2 -0.02 0.01 -0.02 -0.04 1.69 1.63 1bj6A1 LYS 34 HD3 -0.03 -0.04 -0.01 -0.04 1.68 1.56 1bj6A1 LYS 34 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 1bj6A1 LYS 34 HE3 -0.00 0.03 -0.01 -0.04 2.99 2.97 1bj6A1 GLY 35 H -0.13 0.06 0.13 -0.55 8.43 7.94 1bj6A1 GLY 35 HA2 -0.19 -0.04 0.37 -0.51 4.01 3.65 1bj6A1 GLY 35 HA3 -0.16 0.06 0.29 -0.51 4.01 3.70 1bj6A1 CYS 36 H -0.24 0.38 -0.09 -0.55 8.50 8.01 1bj6A1 CYS 36 HA -0.22 -0.12 0.69 -0.75 4.58 4.17 1bj6A1 CYS 36 HB2 -0.53 0.17 -0.12 -0.04 2.97 2.45 1bj6A1 CYS 36 HB3 -0.14 -0.20 0.08 -0.04 2.97 2.66 1bj6A1 TRP 37 H 0.05 -0.13 0.20 -0.55 7.97 7.54 1bj6A1 TRP 37 HA -0.06 0.29 0.72 -0.75 4.62 4.83 1bj6A1 TRP 37 HB2 -0.12 -0.15 0.15 -0.04 3.23 3.07 1bj6A1 TRP 37 HB3 -0.16 0.10 0.01 -0.04 3.23 3.13 1bj6A1 TRP 37 HD1 -0.03 0.08 -0.01 -0.04 7.22 7.22 1bj6A1 TRP 37 HE1 0.02 -0.11 0.04 -0.04 10.20 10.11 1bj6A1 TRP 37 HE3 -0.05 -0.06 0.06 -0.04 7.59 7.50 1bj6A1 TRP 37 HZ2 0.07 -0.03 0.06 -0.04 7.44 7.50 1bj6A1 TRP 37 HZ3 0.28 -0.05 0.05 -0.04 7.13 7.37 1bj6A1 TRP 37 HH2 0.13 -0.14 0.03 -0.04 7.19 7.18 1bj6A1 LYS 38 H 0.13 -0.17 0.14 -0.55 8.42 7.96 1bj6A1 LYS 38 HA 0.03 0.17 0.43 -0.75 4.32 4.19 1bj6A1 LYS 38 HB2 0.08 -0.26 0.20 -0.04 1.87 1.85 1bj6A1 LYS 38 HB3 0.04 0.14 0.01 -0.04 1.79 1.94 1bj6A1 LYS 38 HG2 0.02 0.11 0.08 -0.04 1.46 1.63 1bj6A1 LYS 38 HG3 0.05 -0.13 0.15 -0.04 1.46 1.50 1bj6A1 LYS 38 HD2 0.06 -0.16 0.14 -0.04 1.69 1.68 1bj6A1 LYS 38 HD3 0.03 0.15 0.08 -0.04 1.68 1.91 1bj6A1 LYS 38 HE2 0.03 0.02 0.10 -0.04 2.99 3.09 1bj6A1 LYS 38 HE3 0.05 -0.08 0.12 -0.04 2.99 3.03 1bj6A1 CYS 39 H 0.09 -0.12 -0.01 -0.55 8.50 7.91 1bj6A1 CYS 39 HA 0.04 0.26 0.58 -0.75 4.58 4.70 1bj6A1 CYS 39 HB2 0.05 0.11 0.03 -0.04 2.97 3.13 1bj6A1 CYS 39 HB3 0.07 0.01 -0.00 -0.04 2.97 3.00 1bj6A1 GLY 40 H 0.03 -0.21 -0.18 -0.55 8.43 7.52 1bj6A1 GLY 40 HA2 0.02 0.34 0.11 -0.51 4.01 3.97 1bj6A1 GLY 40 HA3 0.02 0.23 0.62 -0.51 4.01 4.37 1bj6A1 LYS 41 H -0.03 -0.09 -0.04 -0.55 8.42 7.70 1bj6A1 LYS 41 HA -0.05 0.17 0.49 -0.75 4.32 4.18 1bj6A1 LYS 41 HB2 0.10 -0.09 0.02 -0.04 1.87 1.87 1bj6A1 LYS 41 HB3 0.03 0.06 -0.08 -0.04 1.79 1.76 1bj6A1 LYS 41 HG2 0.02 0.01 0.07 -0.04 1.46 1.51 1bj6A1 LYS 41 HG3 0.03 0.06 -0.05 -0.04 1.46 1.46 1bj6A1 LYS 41 HD2 0.15 -0.05 -0.02 -0.04 1.69 1.73 1bj6A1 LYS 41 HD3 0.06 0.04 -0.01 -0.04 1.68 1.73 1bj6A1 LYS 41 HE2 0.04 0.02 -0.02 -0.04 2.99 2.99 1bj6A1 LYS 41 HE3 0.03 0.05 -0.04 -0.04 2.99 3.00 1bj6A1 GLU 42 H -0.08 0.16 0.19 -0.55 8.60 8.32 1bj6A1 GLU 42 HA -0.20 0.12 0.70 -0.75 4.29 4.15 1bj6A1 GLU 42 HB2 -0.06 0.05 0.11 -0.04 2.09 2.15 1bj6A1 GLU 42 HB3 -0.09 0.02 0.13 -0.04 1.99 2.01 1bj6A1 GLU 42 HG2 -0.04 0.06 0.04 -0.04 2.34 2.35 1bj6A1 GLU 42 HG3 -0.06 0.08 0.06 -0.04 2.34 2.37 1bj6A1 GLY 43 H -0.09 0.18 0.12 -0.55 8.43 8.10 1bj6A1 GLY 43 HA2 -0.02 0.04 0.40 -0.51 4.01 3.92 1bj6A1 GLY 43 HA3 0.02 0.14 0.62 -0.51 4.01 4.28 1bj6A1 HIS 44 H -0.20 0.20 -0.83 -0.55 8.41 7.04 1bj6A1 HIS 44 HA -0.04 0.22 0.69 -0.75 4.63 4.74 1bj6A1 HIS 44 HB2 -0.03 -0.10 -0.04 -0.04 3.26 3.05 1bj6A1 HIS 44 HB3 -0.03 0.10 -0.16 -0.04 3.20 3.07 1bj6A1 HIS 44 HD2 -0.03 0.00 -0.26 -0.04 6.97 6.63 1bj6A1 HIS 44 HE1 -0.01 0.01 -0.08 -0.04 7.75 7.62 1bj6A1 GLN 45 H 0.21 0.24 0.14 -0.55 8.47 8.51 1bj6A1 GLN 45 HA -0.17 0.30 0.51 -0.75 4.36 4.25 1bj6A1 GLN 45 HB2 -0.12 0.20 -0.26 -0.04 2.15 1.94 1bj6A1 GLN 45 HB3 -0.04 -0.10 0.01 -0.04 2.02 1.84 1bj6A1 GLN 45 HG2 -0.15 -0.19 0.06 -0.04 2.40 2.08 1bj6A1 GLN 45 HG3 -0.34 0.21 0.15 -0.04 2.39 2.37 1bj6A1 GLN 45 HE21 -0.34 0.12 0.02 -0.04 6.97 6.74 1bj6A1 GLN 45 HE22 -0.18 0.02 -0.00 -0.04 7.69 7.49 1bj6A1 MET 46 H -0.09 0.25 0.23 -0.55 8.47 8.32 1bj6A1 MET 46 HA 0.09 -0.01 0.37 -0.75 4.52 4.21 1bj6A1 MET 46 HB2 0.10 0.17 0.16 -0.04 2.15 2.53 1bj6A1 MET 46 HB3 0.12 -0.28 0.27 -0.04 2.03 2.11 1bj6A1 MET 46 HG2 0.35 0.08 0.08 -0.04 2.63 3.10 1bj6A1 MET 46 HG3 0.03 -0.07 0.12 -0.04 2.56 2.60 1bj6A1 MET 46 HE3 0.38 0.02 0.01 -0.04 2.10 2.47 1bj6A1 LYS 47 H 0.02 -0.04 -0.55 -0.55 8.42 7.30 1bj6A1 LYS 47 HA 0.04 0.17 0.58 -0.75 4.32 4.36 1bj6A1 LYS 47 HB2 0.02 0.08 -0.03 -0.04 1.87 1.90 1bj6A1 LYS 47 HB3 0.05 0.06 0.08 -0.04 1.79 1.93 1bj6A1 LYS 47 HG2 0.03 -0.12 0.02 -0.04 1.46 1.34 1bj6A1 LYS 47 HG3 -0.01 -0.02 0.01 -0.04 1.46 1.40 1bj6A1 LYS 47 HD2 0.06 0.04 0.00 -0.04 1.69 1.75 1bj6A1 LYS 47 HD3 0.02 -0.01 0.00 -0.04 1.68 1.66 1bj6A1 LYS 47 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.94 1bj6A1 LYS 47 HE3 0.02 0.03 -0.01 -0.04 2.99 2.99 1bj6A1 ASP 48 H 0.03 -0.03 0.02 -0.55 8.40 7.88 1bj6A1 ASP 48 HA -0.00 0.14 0.49 -0.75 4.63 4.51 1bj6A1 ASP 48 HB2 0.07 -0.23 0.20 -0.04 2.71 2.71 1bj6A1 ASP 48 HB3 0.04 0.03 0.05 -0.04 2.70 2.78 1bj6A1 CYS 49 H 0.06 0.26 -0.24 -0.55 8.50 8.04 1bj6A1 CYS 49 HA -0.61 -0.07 0.26 -0.75 4.58 3.41 1bj6A1 CYS 49 HB2 0.21 -0.10 -0.13 -0.04 2.97 2.91 1bj6A1 CYS 49 HB3 0.03 0.27 -0.01 -0.04 2.97 3.22 1bj6A1 THR 50 H -0.35 0.05 0.15 -0.55 8.28 7.58 1bj6A1 THR 50 HA -0.07 0.17 0.73 -0.75 4.39 4.47 1bj6A1 THR 50 HB -0.10 0.16 -0.04 -0.04 4.32 4.30 1bj6A1 THR 50 HG23 -0.13 -0.01 -0.04 -0.04 1.22 1.00 1bj6A1 GLU 51 H -0.11 -0.06 -0.02 -0.55 8.60 7.86 1bj6A1 GLU 51 HA -0.03 0.16 0.52 -0.75 4.29 4.19 1bj6A1 GLU 51 HB2 -0.01 -0.16 0.07 -0.04 2.09 1.96 1bj6A1 GLU 51 HB3 0.01 0.10 -0.09 -0.04 1.99 1.97 1bj6A1 GLU 51 HG2 -0.01 0.03 0.01 -0.04 2.34 2.32 1bj6A1 GLU 51 HG3 0.05 -0.08 0.00 -0.04 2.34 2.28 1bj6A1 ARG 52 H -0.02 -0.06 -0.46 -0.55 8.46 7.36 1bj6A1 ARG 52 HA -0.01 0.11 0.25 -0.75 4.34 3.94 1bj6A1 ARG 52 HB2 0.00 0.06 0.06 -0.04 1.90 1.98 1bj6A1 ARG 52 HB3 0.00 0.19 0.12 -0.04 1.80 2.07 1bj6A1 ARG 52 HG2 0.01 -0.23 -0.33 -0.04 1.67 1.08 1bj6A1 ARG 52 HG3 0.02 -0.02 -0.00 -0.04 1.67 1.63 1bj6A1 ARG 52 HD2 0.02 -0.01 -0.13 -0.04 3.22 3.05 1bj6A1 ARG 52 HD3 0.01 0.05 -0.05 -0.04 3.22 3.18 1bj6A1 GLN 53 H -0.01 0.14 -0.15 -0.55 8.47 7.90 1bj6A1 GLN 53 HA -0.01 0.27 0.18 -0.75 4.36 4.05 1bj6A1 GLN 53 HB2 -0.02 0.02 0.12 -0.04 2.15 2.23 1bj6A1 GLN 53 HB3 -0.01 -0.03 0.07 -0.04 2.02 2.00 1bj6A1 GLN 53 HG2 -0.01 -0.04 0.04 -0.04 2.40 2.36 1bj6A1 GLN 53 HG3 0.00 -0.04 0.06 -0.04 2.39 2.37 1bj6A1 GLN 53 HE21 0.01 -0.12 0.12 -0.04 6.97 6.94 1bj6A1 GLN 53 HE22 0.01 0.33 0.11 -0.04 7.69 8.10