============================================================================= 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 -3.058 -2.615 -2.180 -99.200 -91.000 HIS 12 0.900 -11.858 -0.992 0.311 -99.200 -91.000 TRP 26 1.040 -0.345 3.363 -0.219 -99.200 -91.000 TRP6 26 1.020 -1.261 2.894 -2.385 -99.200 -91.000 HIS 33 0.900 10.640 1.834 -1.759 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jzwA14 ASN 12 HA -0.01 -0.10 0.23 -0.75 4.76 4.12 2jzwA14 ASN 12 HB2 -0.01 -0.02 0.01 -0.04 2.88 2.82 2jzwA14 ASN 12 HB3 -0.00 -0.01 0.06 -0.04 2.79 2.80 2jzwA14 ASN 12 HD21 0.00 -0.00 0.04 -0.04 7.03 7.03 2jzwA14 ASN 12 HD22 0.01 -0.00 0.01 -0.04 7.74 7.72 2jzwA14 VAL 13 H -0.04 0.20 0.17 -0.55 8.24 8.02 2jzwA14 VAL 13 HA 0.00 0.10 0.44 -0.75 4.13 3.92 2jzwA14 VAL 13 HB 0.01 0.19 -0.41 -0.04 2.12 1.87 2jzwA14 VAL 13 HG13 -0.11 0.00 -0.58 -0.04 0.97 0.24 2jzwA14 VAL 13 HG23 0.05 -0.01 -0.04 -0.04 0.95 0.91 2jzwA14 LYS 14 H -0.12 0.22 0.08 -0.55 8.42 8.05 2jzwA14 LYS 14 HA -0.26 0.12 0.64 -0.75 4.32 4.07 2jzwA14 LYS 14 HB2 -0.16 0.18 -0.01 -0.04 1.87 1.84 2jzwA14 LYS 14 HB3 -0.10 -0.00 0.00 -0.04 1.79 1.65 2jzwA14 LYS 14 HG2 -0.01 -0.07 -0.00 -0.04 1.46 1.33 2jzwA14 LYS 14 HG3 -0.02 -0.03 0.01 -0.04 1.46 1.38 2jzwA14 LYS 14 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.59 2jzwA14 LYS 14 HD3 0.04 0.09 -0.01 -0.04 1.68 1.76 2jzwA14 LYS 14 HE2 0.01 0.01 -0.05 -0.04 2.99 2.91 2jzwA14 LYS 14 HE3 -0.04 0.09 -0.01 -0.04 2.99 2.99 2jzwA14 CYS 15 H -0.49 0.64 -0.12 -0.55 8.50 7.98 2jzwA14 CYS 15 HA -0.92 -0.16 0.46 -0.75 4.58 3.21 2jzwA14 CYS 15 HB2 -0.92 0.32 -0.06 -0.04 2.97 2.27 2jzwA14 CYS 15 HB3 -0.42 -0.10 0.01 -0.04 2.97 2.41 2jzwA14 PHE 16 H -1.46 0.00 0.28 -0.55 8.34 6.61 2jzwA14 PHE 16 HA -0.14 0.22 0.46 -0.75 4.62 4.41 2jzwA14 PHE 16 HB2 -0.88 -0.02 0.10 -0.04 3.15 2.31 2jzwA14 PHE 16 HB3 0.09 0.00 0.13 -0.04 3.06 3.23 2jzwA14 PHE 16 HD2 -0.13 0.01 0.10 -0.04 7.28 7.21 2jzwA14 PHE 16 HE2 0.01 -0.02 0.10 -0.04 7.38 7.44 2jzwA14 PHE 16 HZ 0.01 0.03 0.05 -0.04 7.32 7.37 2jzwA14 ASN 17 H -0.56 -0.08 -0.10 -0.55 8.53 7.25 2jzwA14 ASN 17 HA -0.44 0.18 0.50 -0.75 4.76 4.24 2jzwA14 ASN 17 HB2 -0.70 -0.13 0.09 -0.04 2.88 2.09 2jzwA14 ASN 17 HB3 -0.29 -0.03 0.01 -0.04 2.79 2.45 2jzwA14 ASN 17 HD21 -0.11 0.17 0.06 -0.04 7.03 7.11 2jzwA14 ASN 17 HD22 -0.03 0.44 -0.14 -0.04 7.74 7.97 2jzwA14 CYS 18 H -0.23 -0.08 -0.41 -0.55 8.50 7.23 2jzwA14 CYS 18 HA -0.07 0.21 0.51 -0.75 4.58 4.47 2jzwA14 CYS 18 HB2 -0.03 0.03 0.09 -0.04 2.97 3.02 2jzwA14 CYS 18 HB3 -0.04 0.09 -0.26 -0.04 2.97 2.72 2jzwA14 GLY 19 H -0.21 0.12 0.01 -0.55 8.43 7.80 2jzwA14 GLY 19 HA2 -0.14 0.10 0.34 -0.51 4.01 3.81 2jzwA14 GLY 19 HA3 -0.08 0.15 0.70 -0.51 4.01 4.27 2jzwA14 LYS 20 H -0.10 0.13 -0.30 -0.55 8.42 7.60 2jzwA14 LYS 20 HA -0.08 0.01 0.36 -0.75 4.32 3.85 2jzwA14 LYS 20 HB2 -0.00 0.03 0.07 -0.04 1.87 1.93 2jzwA14 LYS 20 HB3 0.07 -0.05 0.06 -0.04 1.79 1.83 2jzwA14 LYS 20 HG2 0.07 -0.01 -0.01 -0.04 1.46 1.47 2jzwA14 LYS 20 HG3 0.04 0.23 -0.12 -0.04 1.46 1.57 2jzwA14 LYS 20 HD2 -0.03 -0.16 0.12 -0.04 1.69 1.57 2jzwA14 LYS 20 HD3 -0.01 0.02 0.03 -0.04 1.68 1.68 2jzwA14 LYS 20 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 2jzwA14 LYS 20 HE3 0.01 0.02 -0.05 -0.04 2.99 2.92 2jzwA14 GLU 21 H -0.10 0.06 0.23 -0.55 8.60 8.24 2jzwA14 GLU 21 HA -0.24 0.17 0.62 -0.75 4.29 4.09 2jzwA14 GLU 21 HB2 -0.06 -0.03 0.19 -0.04 2.09 2.15 2jzwA14 GLU 21 HB3 -0.08 -0.00 0.35 -0.04 1.99 2.22 2jzwA14 GLU 21 HG2 -0.09 0.10 0.15 -0.04 2.34 2.46 2jzwA14 GLU 21 HG3 -0.09 -0.03 0.17 -0.04 2.34 2.35 2jzwA14 GLY 22 H -0.08 0.19 0.16 -0.55 8.43 8.16 2jzwA14 GLY 22 HA2 -0.02 0.03 0.40 -0.51 4.01 3.91 2jzwA14 GLY 22 HA3 0.02 0.09 0.48 -0.51 4.01 4.09 2jzwA14 HIS 23 H -0.27 0.59 -0.54 -0.55 8.41 7.65 2jzwA14 HIS 23 HA -0.05 0.14 0.70 -0.75 4.63 4.66 2jzwA14 HIS 23 HB2 -0.06 -0.09 0.05 -0.04 3.26 3.11 2jzwA14 HIS 23 HB3 -0.05 0.03 -0.11 -0.04 3.20 3.02 2jzwA14 HIS 23 HD2 -0.13 0.11 -0.20 -0.04 6.97 6.70 2jzwA14 HIS 23 HE1 -0.09 -0.06 -0.07 -0.04 7.75 7.49 2jzwA14 THR 24 H 0.04 0.12 0.11 -0.55 8.28 8.00 2jzwA14 THR 24 HA -0.39 0.19 0.62 -0.75 4.39 4.05 2jzwA14 THR 24 HB 0.18 -0.13 0.13 -0.04 4.32 4.46 2jzwA14 THR 24 HG23 0.13 0.06 -0.07 -0.04 1.22 1.29 2jzwA14 ALA 25 H -0.16 0.18 0.22 -0.55 8.40 8.10 2jzwA14 ALA 25 HA -0.32 0.05 0.45 -0.75 4.34 3.77 2jzwA14 ALA 25 HB3 -0.75 0.01 0.14 -0.04 1.41 0.76 2jzwA14 ARG 26 H 0.10 -0.02 -0.15 -0.55 8.46 7.83 2jzwA14 ARG 26 HA 0.11 0.16 0.34 -0.75 4.34 4.19 2jzwA14 ARG 26 HB2 0.10 0.09 0.02 -0.04 1.90 2.07 2jzwA14 ARG 26 HB3 0.17 -0.02 0.08 -0.04 1.80 1.99 2jzwA14 ARG 26 HG2 0.14 -0.15 0.03 -0.04 1.67 1.64 2jzwA14 ARG 26 HG3 0.08 0.04 -0.08 -0.04 1.67 1.67 2jzwA14 ARG 26 HD2 0.08 0.06 -0.04 -0.04 3.22 3.28 2jzwA14 ARG 26 HD3 0.12 0.00 0.01 -0.04 3.22 3.30 2jzwA14 ASN 27 H 0.05 -0.06 -0.34 -0.55 8.53 7.64 2jzwA14 ASN 27 HA 0.01 0.09 0.47 -0.75 4.76 4.58 2jzwA14 ASN 27 HB2 0.04 -0.04 0.08 -0.04 2.88 2.92 2jzwA14 ASN 27 HB3 0.10 0.01 0.12 -0.04 2.79 2.98 2jzwA14 ASN 27 HD21 -0.01 -0.00 0.00 -0.04 7.03 6.98 2jzwA14 ASN 27 HD22 -0.06 0.01 -0.04 -0.04 7.74 7.60 2jzwA14 CYS 28 H 0.04 0.27 -0.17 -0.55 8.50 8.10 2jzwA14 CYS 28 HA -0.17 -0.07 0.23 -0.75 4.58 3.82 2jzwA14 CYS 28 HB2 0.06 -0.04 0.03 -0.04 2.97 2.98 2jzwA14 CYS 28 HB3 -0.07 0.11 0.11 -0.04 2.97 3.08 2jzwA14 ARG 29 H -0.10 0.07 0.11 -0.55 8.46 7.99 2jzwA14 ARG 29 HA -0.02 0.17 0.61 -0.75 4.34 4.35 2jzwA14 ARG 29 HB2 -0.05 0.06 0.16 -0.04 1.90 2.03 2jzwA14 ARG 29 HB3 -0.05 -0.05 0.22 -0.04 1.80 1.88 2jzwA14 ARG 29 HG2 -0.02 -0.05 0.07 -0.04 1.67 1.63 2jzwA14 ARG 29 HG3 -0.02 0.01 0.04 -0.04 1.67 1.67 2jzwA14 ARG 29 HD2 -0.01 -0.04 0.01 -0.04 3.22 3.14 2jzwA14 ARG 29 HD3 -0.01 0.10 0.01 -0.04 3.22 3.28 2jzwA14 ALA 30 H -0.02 0.63 -0.33 -0.55 8.40 8.13 2jzwA14 ALA 30 HA -0.01 0.14 0.74 -0.75 4.34 4.45 2jzwA14 ALA 30 HB3 -0.04 -0.00 -0.13 -0.04 1.41 1.20 2jzwA14 PRO 31 HA 0.04 -0.00 0.45 -0.51 4.44 4.42 2jzwA14 PRO 31 HB2 0.04 0.07 0.03 -0.04 2.28 2.38 2jzwA14 PRO 31 HB3 0.02 -0.01 0.11 -0.04 2.02 2.11 2jzwA14 PRO 31 HG2 0.02 0.05 0.14 -0.04 2.03 2.20 2jzwA14 PRO 31 HG3 0.01 0.01 0.10 -0.04 2.03 2.11 2jzwA14 PRO 31 HD2 -0.00 0.09 0.22 -0.04 3.68 3.95 2jzwA14 PRO 31 HD3 0.00 0.12 0.17 -0.04 3.65 3.91 2jzwA14 ARG 32 H 0.09 0.06 0.24 -0.55 8.46 8.30 2jzwA14 ARG 32 HA 0.18 0.08 0.54 -0.75 4.34 4.39 2jzwA14 ARG 32 HB2 0.20 -0.02 0.11 -0.04 1.90 2.15 2jzwA14 ARG 32 HB3 0.50 -0.01 0.12 -0.04 1.80 2.37 2jzwA14 ARG 32 HG2 0.19 -0.12 0.02 -0.04 1.67 1.72 2jzwA14 ARG 32 HG3 0.10 0.23 0.06 -0.04 1.67 2.02 2jzwA14 ARG 32 HD2 0.16 -0.01 0.05 -0.04 3.22 3.37 2jzwA14 ARG 32 HD3 0.37 -0.08 0.00 -0.04 3.22 3.47 2jzwA14 LYS 33 H 0.66 0.05 0.14 -0.55 8.42 8.71 2jzwA14 LYS 33 HA 0.13 0.12 0.53 -0.75 4.32 4.35 2jzwA14 LYS 33 HB2 0.45 0.03 0.08 -0.04 1.87 2.38 2jzwA14 LYS 33 HB3 0.20 0.12 -0.08 -0.04 1.79 1.98 2jzwA14 LYS 33 HG2 0.06 -0.30 0.07 -0.04 1.46 1.25 2jzwA14 LYS 33 HG3 0.13 0.03 0.04 -0.04 1.46 1.62 2jzwA14 LYS 33 HD2 0.15 0.11 -0.34 -0.04 1.69 1.57 2jzwA14 LYS 33 HD3 0.08 -0.02 -0.06 -0.04 1.68 1.64 2jzwA14 LYS 33 HE2 0.14 -0.05 0.00 -0.04 2.99 3.04 2jzwA14 LYS 33 HE3 0.32 -0.04 0.04 -0.04 2.99 3.27 2jzwA14 LYS 34 H 0.02 0.08 0.14 -0.55 8.42 8.10 2jzwA14 LYS 34 HA -0.04 0.15 0.74 -0.75 4.32 4.41 2jzwA14 LYS 34 HB2 -0.03 -0.06 0.17 -0.04 1.87 1.92 2jzwA14 LYS 34 HB3 -0.05 -0.02 0.03 -0.04 1.79 1.71 2jzwA14 LYS 34 HG2 0.01 0.02 0.01 -0.04 1.46 1.45 2jzwA14 LYS 34 HG3 -0.01 -0.00 0.03 -0.04 1.46 1.44 2jzwA14 LYS 34 HD2 0.01 0.08 -0.10 -0.04 1.69 1.64 2jzwA14 LYS 34 HD3 0.01 0.01 -0.03 -0.04 1.68 1.63 2jzwA14 LYS 34 HE2 -0.03 -0.01 0.06 -0.04 2.99 2.96 2jzwA14 LYS 34 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 2jzwA14 GLY 35 H -0.08 0.04 0.06 -0.55 8.43 7.91 2jzwA14 GLY 35 HA2 -0.23 0.07 0.61 -0.51 4.01 3.96 2jzwA14 GLY 35 HA3 -0.17 0.08 0.15 -0.51 4.01 3.57 2jzwA14 CYS 36 H -0.33 0.50 0.02 -0.55 8.50 8.13 2jzwA14 CYS 36 HA -0.23 -0.21 0.27 -0.75 4.58 3.66 2jzwA14 CYS 36 HB2 -0.40 0.25 -0.03 -0.04 2.97 2.74 2jzwA14 CYS 36 HB3 -0.09 -0.10 -0.12 -0.04 2.97 2.62 2jzwA14 TRP 37 H -0.07 -0.04 0.19 -0.55 7.97 7.50 2jzwA14 TRP 37 HA 0.03 0.18 0.38 -0.75 4.62 4.46 2jzwA14 TRP 37 HB2 0.06 -0.17 0.19 -0.04 3.23 3.26 2jzwA14 TRP 37 HB3 0.13 0.22 0.05 -0.04 3.23 3.58 2jzwA14 TRP 37 HD1 0.04 0.08 0.02 -0.04 7.22 7.32 2jzwA14 TRP 37 HE1 0.04 -0.20 0.08 -0.04 10.20 10.08 2jzwA14 TRP 37 HE3 -0.06 -0.03 0.08 -0.04 7.59 7.54 2jzwA14 TRP 37 HZ2 0.06 0.11 -0.01 -0.04 7.44 7.56 2jzwA14 TRP 37 HZ3 0.01 -0.02 0.06 -0.04 7.13 7.13 2jzwA14 TRP 37 HH2 0.08 0.03 -0.01 -0.04 7.19 7.24 2jzwA14 LYS 38 H 0.20 -0.11 -0.10 -0.55 8.42 7.85 2jzwA14 LYS 38 HA 0.14 0.20 0.57 -0.75 4.32 4.47 2jzwA14 LYS 38 HB2 0.11 -0.14 0.16 -0.04 1.87 1.96 2jzwA14 LYS 38 HB3 0.09 0.12 0.06 -0.04 1.79 2.02 2jzwA14 LYS 38 HG2 0.12 0.08 0.07 -0.04 1.46 1.68 2jzwA14 LYS 38 HG3 0.19 -0.08 0.03 -0.04 1.46 1.55 2jzwA14 LYS 38 HD2 0.08 -0.06 0.03 -0.04 1.69 1.70 2jzwA14 LYS 38 HD3 0.07 0.12 0.14 -0.04 1.68 1.97 2jzwA14 LYS 38 HE2 0.08 -0.00 -0.00 -0.04 2.99 3.02 2jzwA14 LYS 38 HE3 0.09 -0.09 0.10 -0.04 2.99 3.05 2jzwA14 CYS 39 H 0.10 -0.01 -0.02 -0.55 8.50 8.03 2jzwA14 CYS 39 HA 0.06 0.13 0.30 -0.75 4.58 4.32 2jzwA14 CYS 39 HB2 0.07 0.02 0.10 -0.04 2.97 3.11 2jzwA14 CYS 39 HB3 0.10 -0.08 0.10 -0.04 2.97 3.05 2jzwA14 GLY 40 H 0.05 0.20 -0.45 -0.55 8.43 7.68 2jzwA14 GLY 40 HA2 0.04 0.15 0.20 -0.51 4.01 3.89 2jzwA14 GLY 40 HA3 0.03 0.12 0.56 -0.51 4.01 4.21 2jzwA14 LYS 41 H 0.02 0.16 -0.51 -0.55 8.42 7.53 2jzwA14 LYS 41 HA -0.04 0.02 0.31 -0.75 4.32 3.87 2jzwA14 LYS 41 HB2 0.14 -0.06 -0.01 -0.04 1.87 1.90 2jzwA14 LYS 41 HB3 0.05 0.07 0.03 -0.04 1.79 1.89 2jzwA14 LYS 41 HG2 0.03 0.02 0.02 -0.04 1.46 1.48 2jzwA14 LYS 41 HG3 0.05 0.06 -0.02 -0.04 1.46 1.52 2jzwA14 LYS 41 HD2 0.09 -0.04 -0.02 -0.04 1.69 1.69 2jzwA14 LYS 41 HD3 0.06 0.02 -0.01 -0.04 1.68 1.71 2jzwA14 LYS 41 HE2 0.03 0.00 -0.00 -0.04 2.99 2.98 2jzwA14 LYS 41 HE3 0.03 0.02 0.00 -0.04 2.99 3.00 2jzwA14 GLU 42 H -0.09 0.11 0.17 -0.55 8.60 8.24 2jzwA14 GLU 42 HA -0.30 0.05 0.76 -0.75 4.29 4.05 2jzwA14 GLU 42 HB2 -0.12 -0.03 0.14 -0.04 2.09 2.04 2jzwA14 GLU 42 HB3 -0.10 0.04 0.09 -0.04 1.99 1.97 2jzwA14 GLU 42 HG2 -0.06 0.05 -0.10 -0.04 2.34 2.20 2jzwA14 GLU 42 HG3 -0.05 0.04 0.02 -0.04 2.34 2.31 2jzwA14 GLY 43 H -0.12 0.17 0.14 -0.55 8.43 8.07 2jzwA14 GLY 43 HA2 -0.04 0.03 0.33 -0.51 4.01 3.82 2jzwA14 GLY 43 HA3 -0.01 0.11 0.49 -0.51 4.01 4.09 2jzwA14 HIS 44 H -0.28 0.15 -0.32 -0.55 8.41 7.41 2jzwA14 HIS 44 HA -0.07 0.08 0.40 -0.75 4.63 4.29 2jzwA14 HIS 44 HB2 -0.05 -0.07 0.03 -0.04 3.26 3.13 2jzwA14 HIS 44 HB3 -0.04 0.19 -0.18 -0.04 3.20 3.12 2jzwA14 HIS 44 HD2 -0.06 0.14 -0.36 -0.04 6.97 6.65 2jzwA14 HIS 44 HE1 -0.02 -0.04 -0.14 -0.04 7.75 7.51 2jzwA14 GLN 45 H 0.05 0.14 0.13 -0.55 8.47 8.24 2jzwA14 GLN 45 HA -0.22 0.22 0.70 -0.75 4.36 4.30 2jzwA14 GLN 45 HB2 -0.09 -0.07 0.08 -0.04 2.15 2.03 2jzwA14 GLN 45 HB3 -0.21 -0.03 0.15 -0.04 2.02 1.88 2jzwA14 GLN 45 HG2 -0.09 0.00 -0.05 -0.04 2.40 2.23 2jzwA14 GLN 45 HG3 -0.13 0.07 -0.01 -0.04 2.39 2.28 2jzwA14 GLN 45 HE21 -0.38 -0.07 -0.01 -0.04 6.97 6.47 2jzwA14 GLN 45 HE22 -0.36 0.18 -0.06 -0.04 7.69 7.40 2jzwA14 MET 46 H -0.20 0.19 0.18 -0.55 8.47 8.10 2jzwA14 MET 46 HA 0.04 0.05 0.44 -0.75 4.52 4.30 2jzwA14 MET 46 HB2 0.07 -0.24 0.23 -0.04 2.15 2.18 2jzwA14 MET 46 HB3 -0.01 0.05 0.20 -0.04 2.03 2.23 2jzwA14 MET 46 HG2 0.06 0.01 0.09 -0.04 2.63 2.75 2jzwA14 MET 46 HG3 0.14 0.01 0.08 -0.04 2.56 2.74 2jzwA14 MET 46 HE3 -0.26 0.01 0.02 -0.04 2.10 1.83 2jzwA14 LYS 47 H -0.08 0.00 -0.07 -0.55 8.42 7.71 2jzwA14 LYS 47 HA -0.04 0.14 0.42 -0.75 4.32 4.08 2jzwA14 LYS 47 HB2 -0.06 -0.12 0.07 -0.04 1.87 1.72 2jzwA14 LYS 47 HB3 -0.04 0.11 -0.02 -0.04 1.79 1.79 2jzwA14 LYS 47 HG2 -0.07 0.08 0.04 -0.04 1.46 1.47 2jzwA14 LYS 47 HG3 -0.11 -0.11 0.07 -0.04 1.46 1.27 2jzwA14 LYS 47 HD2 -0.05 -0.03 0.02 -0.04 1.69 1.59 2jzwA14 LYS 47 HD3 -0.03 0.06 0.01 -0.04 1.68 1.67 2jzwA14 LYS 47 HE2 -0.06 -0.06 0.03 -0.04 2.99 2.86 2jzwA14 LYS 47 HE3 -0.01 0.02 0.01 -0.04 2.99 2.97 2jzwA14 ASP 48 H -0.02 -0.13 -0.31 -0.55 8.40 7.38 2jzwA14 ASP 48 HA -0.03 0.06 0.34 -0.75 4.63 4.25 2jzwA14 ASP 48 HB2 0.06 0.05 0.15 -0.04 2.71 2.93 2jzwA14 ASP 48 HB3 -0.01 0.07 0.02 -0.04 2.70 2.75 2jzwA14 CYS 49 H 0.04 0.37 -0.20 -0.55 8.50 8.15 2jzwA14 CYS 49 HA -0.25 -0.03 0.26 -0.75 4.58 3.81 2jzwA14 CYS 49 HB2 0.16 0.06 0.04 -0.04 2.97 3.19 2jzwA14 CYS 49 HB3 0.04 0.16 0.03 -0.04 2.97 3.16 2jzwA14 THR 50 H -0.11 0.05 0.08 -0.55 8.28 7.75 2jzwA14 THR 50 HA -0.02 0.07 0.41 -0.75 4.39 4.09 2jzwA14 THR 50 HB -0.04 0.21 -0.08 -0.04 4.32 4.37 2jzwA14 THR 50 HG23 -0.06 -0.00 -0.00 -0.04 1.22 1.11 2jzwA14 GLU 51 H -0.02 0.03 -0.02 -0.55 8.60 8.04 2jzwA14 GLU 51 HA -0.01 0.17 0.60 -0.75 4.29 4.29 2jzwA14 GLU 51 HB2 0.03 -0.12 0.15 -0.04 2.09 2.11 2jzwA14 GLU 51 HB3 0.02 0.11 0.06 -0.04 1.99 2.14 2jzwA14 GLU 51 HG2 -0.05 -0.08 0.00 -0.04 2.34 2.18 2jzwA14 GLU 51 HG3 0.05 -0.01 0.02 -0.04 2.34 2.37 2jzwA14 ARG 52 H 0.02 0.10 -0.09 -0.55 8.46 7.94 2jzwA14 ARG 52 HA 0.01 0.14 0.55 -0.75 4.34 4.29 2jzwA14 ARG 52 HB2 0.03 -0.01 0.09 -0.04 1.90 1.96 2jzwA14 ARG 52 HB3 0.02 0.02 0.01 -0.04 1.80 1.81 2jzwA14 ARG 52 HG2 0.01 0.09 -0.00 -0.04 1.67 1.73 2jzwA14 ARG 52 HG3 0.01 -0.07 -0.49 -0.04 1.67 1.08 2jzwA14 ARG 52 HD2 0.02 -0.01 -0.04 -0.04 3.22 3.14 2jzwA14 ARG 52 HD3 0.01 0.00 -0.03 -0.04 3.22 3.17 2jzwA14 GLN 53 H 0.01 0.20 -0.12 -0.55 8.47 8.02 2jzwA14 GLN 53 HA 0.04 0.05 0.40 -0.75 4.36 4.09 2jzwA14 GLN 53 HB2 0.02 -0.04 0.08 -0.04 2.15 2.16 2jzwA14 GLN 53 HB3 0.02 0.08 -0.07 -0.04 2.02 2.01 2jzwA14 GLN 53 HG2 0.01 0.04 -0.08 -0.04 2.40 2.34 2jzwA14 GLN 53 HG3 0.01 -0.13 -0.10 -0.04 2.39 2.13 2jzwA14 GLN 53 HE21 -0.01 0.48 0.17 -0.04 6.97 7.57 2jzwA14 GLN 53 HE22 -0.01 -0.03 0.06 -0.04 7.69 7.67 2jzwA14 ALA 54 H 0.02 0.09 -0.05 -0.55 8.40 7.92 2jzwA14 ALA 54 HA 0.02 0.03 0.32 -0.75 4.34 3.95 2jzwA14 ALA 54 HB3 0.02 0.03 -0.06 -0.04 1.41 1.36 2jzwA14 ASN 55 H 0.04 0.46 0.22 -0.55 8.53 8.71 2jzwA14 ASN 55 HA 0.04 0.10 0.30 -0.75 4.76 4.45 2jzwA14 ASN 55 HB2 0.02 0.12 -0.18 -0.04 2.88 2.80 2jzwA14 ASN 55 HB3 0.02 -0.00 -0.09 -0.04 2.79 2.68 2jzwA14 ASN 55 HD21 0.03 0.04 0.04 -0.04 7.03 7.09 2jzwA14 ASN 55 HD22 0.02 -0.02 -0.02 -0.04 7.74 7.68