============================================================================= 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 -2.018 -2.940 -0.945 -99.200 -91.000 HIS 12 0.900 -12.151 -1.114 0.651 -99.200 -91.000 TRP 26 1.040 -0.125 2.890 0.317 -99.200 -91.000 TRP6 26 1.020 -1.252 2.329 -1.718 -99.200 -91.000 HIS 33 0.900 10.597 2.298 -2.142 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jzwA4 ASN 12 HA -0.02 -0.10 0.25 -0.75 4.76 4.14 2jzwA4 ASN 12 HB2 -0.00 -0.01 0.08 -0.04 2.88 2.90 2jzwA4 ASN 12 HB3 -0.02 -0.00 -0.03 -0.04 2.79 2.70 2jzwA4 ASN 12 HD21 0.00 -0.00 0.04 -0.04 7.03 7.03 2jzwA4 ASN 12 HD22 -0.00 0.00 0.02 -0.04 7.74 7.73 2jzwA4 VAL 13 H -0.05 0.13 0.16 -0.55 8.24 7.93 2jzwA4 VAL 13 HA -0.05 0.13 0.67 -0.75 4.13 4.12 2jzwA4 VAL 13 HB -0.06 -0.07 -0.16 -0.04 2.12 1.78 2jzwA4 VAL 13 HG13 0.03 0.02 -0.23 -0.04 0.97 0.76 2jzwA4 VAL 13 HG23 -0.05 -0.03 -0.44 -0.04 0.95 0.39 2jzwA4 LYS 14 H -0.25 0.21 0.08 -0.55 8.42 7.91 2jzwA4 LYS 14 HA -0.27 0.14 0.59 -0.75 4.32 4.02 2jzwA4 LYS 14 HB2 -0.34 0.14 -0.05 -0.04 1.87 1.57 2jzwA4 LYS 14 HB3 -0.21 0.03 0.02 -0.04 1.79 1.59 2jzwA4 LYS 14 HG2 -0.19 0.01 -0.06 -0.04 1.46 1.18 2jzwA4 LYS 14 HG3 -0.47 -0.10 0.13 -0.04 1.46 0.97 2jzwA4 LYS 14 HD2 -0.20 0.07 -0.02 -0.04 1.69 1.50 2jzwA4 LYS 14 HD3 -0.15 0.00 0.01 -0.04 1.68 1.50 2jzwA4 LYS 14 HE2 -0.20 0.06 -0.02 -0.04 2.99 2.79 2jzwA4 LYS 14 HE3 -0.58 -0.12 0.01 -0.04 2.99 2.25 2jzwA4 CYS 15 H -0.40 0.66 -0.13 -0.55 8.50 8.08 2jzwA4 CYS 15 HA -0.31 -0.20 0.45 -0.75 4.58 3.77 2jzwA4 CYS 15 HB2 -0.71 0.28 -0.14 -0.04 2.97 2.36 2jzwA4 CYS 15 HB3 -0.34 -0.07 -0.07 -0.04 2.97 2.45 2jzwA4 PHE 16 H -0.23 -0.00 0.28 -0.55 8.34 7.84 2jzwA4 PHE 16 HA -0.30 0.22 0.54 -0.75 4.62 4.32 2jzwA4 PHE 16 HB2 -1.70 -0.07 0.15 -0.04 3.15 1.49 2jzwA4 PHE 16 HB3 -0.64 0.03 0.09 -0.04 3.06 2.51 2jzwA4 PHE 16 HD2 -0.09 -0.12 0.13 -0.04 7.28 7.16 2jzwA4 PHE 16 HE2 0.05 0.04 0.07 -0.04 7.38 7.49 2jzwA4 PHE 16 HZ 0.05 0.00 0.06 -0.04 7.32 7.40 2jzwA4 ASN 17 H -0.44 -0.08 -0.04 -0.55 8.53 7.42 2jzwA4 ASN 17 HA -0.35 0.15 0.36 -0.75 4.76 4.16 2jzwA4 ASN 17 HB2 -0.37 -0.14 0.14 -0.04 2.88 2.47 2jzwA4 ASN 17 HB3 -0.13 -0.02 0.02 -0.04 2.79 2.62 2jzwA4 ASN 17 HD21 0.03 0.19 0.16 -0.04 7.03 7.36 2jzwA4 ASN 17 HD22 0.06 0.35 0.06 -0.04 7.74 8.17 2jzwA4 CYS 18 H -0.19 -0.10 -0.60 -0.55 8.50 7.06 2jzwA4 CYS 18 HA -0.06 0.20 0.41 -0.75 4.58 4.37 2jzwA4 CYS 18 HB2 -0.01 0.03 0.08 -0.04 2.97 3.02 2jzwA4 CYS 18 HB3 -0.00 0.11 -0.22 -0.04 2.97 2.81 2jzwA4 GLY 19 H -0.19 0.06 -0.08 -0.55 8.43 7.67 2jzwA4 GLY 19 HA2 -0.19 0.11 0.34 -0.51 4.01 3.76 2jzwA4 GLY 19 HA3 -0.11 0.15 0.73 -0.51 4.01 4.27 2jzwA4 LYS 20 H -0.09 0.13 -0.25 -0.55 8.42 7.66 2jzwA4 LYS 20 HA -0.09 0.01 0.33 -0.75 4.32 3.82 2jzwA4 LYS 20 HB2 0.01 0.03 0.07 -0.04 1.87 1.94 2jzwA4 LYS 20 HB3 0.08 -0.06 0.05 -0.04 1.79 1.83 2jzwA4 LYS 20 HG2 0.07 0.19 -0.13 -0.04 1.46 1.55 2jzwA4 LYS 20 HG3 -0.01 -0.08 0.08 -0.04 1.46 1.41 2jzwA4 LYS 20 HD2 0.13 -0.02 -0.02 -0.04 1.69 1.74 2jzwA4 LYS 20 HD3 0.08 0.01 -0.01 -0.04 1.68 1.72 2jzwA4 LYS 20 HE2 0.02 -0.00 0.00 -0.04 2.99 2.97 2jzwA4 LYS 20 HE3 0.02 0.00 -0.01 -0.04 2.99 2.97 2jzwA4 GLU 21 H -0.11 0.06 0.23 -0.55 8.60 8.24 2jzwA4 GLU 21 HA -0.21 0.14 0.59 -0.75 4.29 4.05 2jzwA4 GLU 21 HB2 -0.07 -0.05 0.17 -0.04 2.09 2.10 2jzwA4 GLU 21 HB3 -0.08 -0.01 0.29 -0.04 1.99 2.15 2jzwA4 GLU 21 HG2 -0.13 0.09 0.19 -0.04 2.34 2.45 2jzwA4 GLU 21 HG3 -0.11 -0.03 0.15 -0.04 2.34 2.30 2jzwA4 GLY 22 H -0.09 0.30 0.16 -0.55 8.43 8.25 2jzwA4 GLY 22 HA2 -0.02 0.02 0.41 -0.51 4.01 3.91 2jzwA4 GLY 22 HA3 0.01 0.10 0.52 -0.51 4.01 4.13 2jzwA4 HIS 23 H -0.14 0.48 -0.49 -0.55 8.41 7.72 2jzwA4 HIS 23 HA -0.01 0.14 0.74 -0.75 4.63 4.75 2jzwA4 HIS 23 HB2 -0.01 -0.08 0.06 -0.04 3.26 3.20 2jzwA4 HIS 23 HB3 -0.02 0.03 -0.04 -0.04 3.20 3.14 2jzwA4 HIS 23 HD2 -0.04 0.11 -0.21 -0.04 6.97 6.78 2jzwA4 HIS 23 HE1 -0.05 -0.04 -0.08 -0.04 7.75 7.53 2jzwA4 THR 24 H 0.12 0.13 0.10 -0.55 8.28 8.08 2jzwA4 THR 24 HA -0.04 0.20 0.62 -0.75 4.39 4.42 2jzwA4 THR 24 HB 0.14 -0.12 0.13 -0.04 4.32 4.44 2jzwA4 THR 24 HG23 0.08 0.06 -0.13 -0.04 1.22 1.19 2jzwA4 ALA 25 H 0.14 0.20 0.22 -0.55 8.40 8.40 2jzwA4 ALA 25 HA -0.08 0.07 0.53 -0.75 4.34 4.10 2jzwA4 ALA 25 HB3 -0.30 0.00 0.19 -0.04 1.41 1.26 2jzwA4 ARG 26 H 0.14 0.02 -0.12 -0.55 8.46 7.94 2jzwA4 ARG 26 HA 0.12 0.16 0.36 -0.75 4.34 4.23 2jzwA4 ARG 26 HB2 0.08 0.09 0.05 -0.04 1.90 2.08 2jzwA4 ARG 26 HB3 0.13 -0.02 0.07 -0.04 1.80 1.94 2jzwA4 ARG 26 HG2 0.11 -0.11 0.01 -0.04 1.67 1.64 2jzwA4 ARG 26 HG3 0.08 0.04 -0.18 -0.04 1.67 1.57 2jzwA4 ARG 26 HD2 0.07 -0.00 -0.01 -0.04 3.22 3.24 2jzwA4 ARG 26 HD3 0.06 0.02 -0.03 -0.04 3.22 3.22 2jzwA4 ASN 27 H 0.11 0.02 -0.55 -0.55 8.53 7.55 2jzwA4 ASN 27 HA 0.04 0.13 0.64 -0.75 4.76 4.82 2jzwA4 ASN 27 HB2 0.09 -0.08 0.07 -0.04 2.88 2.92 2jzwA4 ASN 27 HB3 0.19 0.08 0.10 -0.04 2.79 3.11 2jzwA4 ASN 27 HD21 0.03 -0.01 0.02 -0.04 7.03 7.03 2jzwA4 ASN 27 HD22 -0.01 0.02 -0.00 -0.04 7.74 7.70 2jzwA4 CYS 28 H 0.11 0.24 -0.11 -0.55 8.50 8.20 2jzwA4 CYS 28 HA -0.07 -0.01 0.27 -0.75 4.58 4.02 2jzwA4 CYS 28 HB2 0.16 -0.03 0.04 -0.04 2.97 3.09 2jzwA4 CYS 28 HB3 0.03 0.03 0.13 -0.04 2.97 3.12 2jzwA4 ARG 29 H -0.03 0.16 0.15 -0.55 8.46 8.19 2jzwA4 ARG 29 HA 0.02 0.15 0.69 -0.75 4.34 4.45 2jzwA4 ARG 29 HB2 -0.00 0.06 0.10 -0.04 1.90 2.01 2jzwA4 ARG 29 HB3 -0.01 -0.04 0.22 -0.04 1.80 1.93 2jzwA4 ARG 29 HG2 0.00 -0.03 0.04 -0.04 1.67 1.64 2jzwA4 ARG 29 HG3 0.00 -0.02 0.04 -0.04 1.67 1.65 2jzwA4 ARG 29 HD2 0.02 0.06 -0.10 -0.04 3.22 3.16 2jzwA4 ARG 29 HD3 0.02 0.02 0.00 -0.04 3.22 3.22 2jzwA4 ALA 30 H 0.03 0.57 -0.08 -0.55 8.40 8.37 2jzwA4 ALA 30 HA 0.01 0.13 0.71 -0.75 4.34 4.43 2jzwA4 ALA 30 HB3 0.00 0.01 -0.13 -0.04 1.41 1.24 2jzwA4 PRO 31 HA 0.05 -0.02 0.48 -0.51 4.44 4.44 2jzwA4 PRO 31 HB2 0.04 0.08 0.05 -0.04 2.28 2.40 2jzwA4 PRO 31 HB3 0.03 -0.02 0.12 -0.04 2.02 2.11 2jzwA4 PRO 31 HG2 0.02 0.05 0.15 -0.04 2.03 2.22 2jzwA4 PRO 31 HG3 0.02 0.01 0.10 -0.04 2.03 2.12 2jzwA4 PRO 31 HD2 0.01 0.10 0.22 -0.04 3.68 3.97 2jzwA4 PRO 31 HD3 0.02 0.12 0.17 -0.04 3.65 3.91 2jzwA4 ARG 32 H 0.09 0.05 0.23 -0.55 8.46 8.28 2jzwA4 ARG 32 HA 0.18 0.10 0.53 -0.75 4.34 4.40 2jzwA4 ARG 32 HB2 0.19 0.09 0.07 -0.04 1.90 2.21 2jzwA4 ARG 32 HB3 0.50 -0.14 0.17 -0.04 1.80 2.29 2jzwA4 ARG 32 HG2 0.18 0.08 0.05 -0.04 1.67 1.94 2jzwA4 ARG 32 HG3 0.13 0.01 0.17 -0.04 1.67 1.94 2jzwA4 ARG 32 HD2 0.43 -0.11 0.02 -0.04 3.22 3.52 2jzwA4 ARG 32 HD3 0.17 0.04 0.04 -0.04 3.22 3.43 2jzwA4 LYS 33 H 0.54 0.04 0.12 -0.55 8.42 8.57 2jzwA4 LYS 33 HA 0.13 0.13 0.60 -0.75 4.32 4.42 2jzwA4 LYS 33 HB2 0.44 0.02 0.05 -0.04 1.87 2.34 2jzwA4 LYS 33 HB3 0.26 0.11 -0.11 -0.04 1.79 2.01 2jzwA4 LYS 33 HG2 0.08 -0.29 0.07 -0.04 1.46 1.28 2jzwA4 LYS 33 HG3 0.14 0.05 0.04 -0.04 1.46 1.64 2jzwA4 LYS 33 HD2 0.19 0.09 -0.32 -0.04 1.69 1.61 2jzwA4 LYS 33 HD3 0.10 0.01 -0.06 -0.04 1.68 1.69 2jzwA4 LYS 33 HE2 0.34 -0.06 -0.00 -0.04 2.99 3.23 2jzwA4 LYS 33 HE3 0.21 0.22 0.07 -0.04 2.99 3.45 2jzwA4 LYS 34 H 0.03 0.08 0.13 -0.55 8.42 8.11 2jzwA4 LYS 34 HA -0.03 0.15 0.71 -0.75 4.32 4.39 2jzwA4 LYS 34 HB2 -0.02 -0.06 0.19 -0.04 1.87 1.93 2jzwA4 LYS 34 HB3 -0.04 -0.03 0.03 -0.04 1.79 1.72 2jzwA4 LYS 34 HG2 -0.01 0.03 0.01 -0.04 1.46 1.45 2jzwA4 LYS 34 HG3 0.01 0.02 -0.02 -0.04 1.46 1.43 2jzwA4 LYS 34 HD2 0.00 0.03 0.01 -0.04 1.69 1.69 2jzwA4 LYS 34 HD3 0.00 0.00 0.03 -0.04 1.68 1.68 2jzwA4 LYS 34 HE2 -0.02 -0.00 0.01 -0.04 2.99 2.94 2jzwA4 LYS 34 HE3 -0.01 0.02 0.01 -0.04 2.99 2.97 2jzwA4 GLY 35 H -0.05 0.03 0.07 -0.55 8.43 7.93 2jzwA4 GLY 35 HA2 -0.20 0.01 0.51 -0.51 4.01 3.82 2jzwA4 GLY 35 HA3 -0.14 0.12 0.19 -0.51 4.01 3.66 2jzwA4 CYS 36 H -0.35 0.48 0.04 -0.55 8.50 8.11 2jzwA4 CYS 36 HA -0.28 -0.20 0.35 -0.75 4.58 3.70 2jzwA4 CYS 36 HB2 -0.58 0.24 -0.05 -0.04 2.97 2.55 2jzwA4 CYS 36 HB3 -0.13 -0.10 -0.13 -0.04 2.97 2.57 2jzwA4 TRP 37 H -0.13 -0.03 0.19 -0.55 7.97 7.45 2jzwA4 TRP 37 HA 0.02 0.18 0.39 -0.75 4.62 4.46 2jzwA4 TRP 37 HB2 -0.02 -0.17 0.21 -0.04 3.23 3.21 2jzwA4 TRP 37 HB3 0.16 0.13 -0.00 -0.04 3.23 3.48 2jzwA4 TRP 37 HD1 0.03 0.08 -0.02 -0.04 7.22 7.26 2jzwA4 TRP 37 HE1 0.02 -0.15 0.05 -0.04 10.20 10.08 2jzwA4 TRP 37 HE3 -0.59 0.00 0.09 -0.04 7.59 7.05 2jzwA4 TRP 37 HZ2 0.01 0.11 0.01 -0.04 7.44 7.53 2jzwA4 TRP 37 HZ3 -0.35 -0.01 0.08 -0.04 7.13 6.80 2jzwA4 TRP 37 HH2 -0.02 0.01 0.00 -0.04 7.19 7.14 2jzwA4 LYS 38 H 0.27 -0.06 -0.02 -0.55 8.42 8.05 2jzwA4 LYS 38 HA 0.21 0.15 0.30 -0.75 4.32 4.23 2jzwA4 LYS 38 HB2 0.24 0.03 0.08 -0.04 1.87 2.18 2jzwA4 LYS 38 HB3 0.14 -0.21 0.06 -0.04 1.79 1.74 2jzwA4 LYS 38 HG2 0.13 0.01 -0.08 -0.04 1.46 1.48 2jzwA4 LYS 38 HG3 0.11 0.01 -0.18 -0.04 1.46 1.36 2jzwA4 LYS 38 HD2 0.13 -0.01 0.00 -0.04 1.69 1.77 2jzwA4 LYS 38 HD3 0.23 0.00 -0.04 -0.04 1.68 1.83 2jzwA4 LYS 38 HE2 0.10 -0.19 -0.22 -0.04 2.99 2.65 2jzwA4 LYS 38 HE3 0.07 0.02 -0.03 -0.04 2.99 3.01 2jzwA4 CYS 39 H 0.11 -0.03 -0.14 -0.55 8.50 7.89 2jzwA4 CYS 39 HA 0.08 0.19 0.45 -0.75 4.58 4.54 2jzwA4 CYS 39 HB2 0.08 0.05 0.07 -0.04 2.97 3.13 2jzwA4 CYS 39 HB3 0.10 -0.11 0.03 -0.04 2.97 2.94 2jzwA4 GLY 40 H 0.05 0.08 -0.45 -0.55 8.43 7.57 2jzwA4 GLY 40 HA2 0.05 0.18 0.22 -0.51 4.01 3.94 2jzwA4 GLY 40 HA3 0.04 0.14 0.60 -0.51 4.01 4.27 2jzwA4 LYS 41 H 0.03 0.11 -0.43 -0.55 8.42 7.57 2jzwA4 LYS 41 HA -0.02 0.02 0.33 -0.75 4.32 3.90 2jzwA4 LYS 41 HB2 0.18 -0.10 0.03 -0.04 1.87 1.93 2jzwA4 LYS 41 HB3 0.11 0.11 -0.01 -0.04 1.79 1.96 2jzwA4 LYS 41 HG2 0.04 0.03 0.02 -0.04 1.46 1.51 2jzwA4 LYS 41 HG3 0.06 0.05 -0.01 -0.04 1.46 1.52 2jzwA4 LYS 41 HD2 0.11 -0.08 -0.01 -0.04 1.69 1.67 2jzwA4 LYS 41 HD3 0.09 0.03 -0.01 -0.04 1.68 1.75 2jzwA4 LYS 41 HE2 0.03 0.00 -0.01 -0.04 2.99 2.98 2jzwA4 LYS 41 HE3 0.04 0.02 -0.00 -0.04 2.99 3.00 2jzwA4 GLU 42 H -0.06 0.11 0.19 -0.55 8.60 8.30 2jzwA4 GLU 42 HA -0.25 0.01 0.77 -0.75 4.29 4.06 2jzwA4 GLU 42 HB2 -0.09 -0.04 0.14 -0.04 2.09 2.05 2jzwA4 GLU 42 HB3 -0.08 0.05 0.13 -0.04 1.99 2.05 2jzwA4 GLU 42 HG2 -0.03 -0.00 0.08 -0.04 2.34 2.34 2jzwA4 GLU 42 HG3 -0.04 0.04 -0.09 -0.04 2.34 2.22 2jzwA4 GLY 43 H -0.11 0.17 0.14 -0.55 8.43 8.09 2jzwA4 GLY 43 HA2 -0.03 0.04 0.33 -0.51 4.01 3.83 2jzwA4 GLY 43 HA3 0.01 0.12 0.51 -0.51 4.01 4.13 2jzwA4 HIS 44 H -0.28 0.14 -0.27 -0.55 8.41 7.47 2jzwA4 HIS 44 HA -0.07 0.09 0.43 -0.75 4.63 4.32 2jzwA4 HIS 44 HB2 -0.06 -0.08 0.08 -0.04 3.26 3.16 2jzwA4 HIS 44 HB3 -0.04 0.18 -0.20 -0.04 3.20 3.09 2jzwA4 HIS 44 HD2 -0.06 0.16 -0.30 -0.04 6.97 6.72 2jzwA4 HIS 44 HE1 -0.02 -0.05 -0.11 -0.04 7.75 7.53 2jzwA4 GLN 45 H 0.03 0.13 0.13 -0.55 8.47 8.22 2jzwA4 GLN 45 HA -0.28 0.21 0.65 -0.75 4.36 4.20 2jzwA4 GLN 45 HB2 -0.11 -0.10 0.08 -0.04 2.15 1.98 2jzwA4 GLN 45 HB3 -0.27 -0.04 0.13 -0.04 2.02 1.80 2jzwA4 GLN 45 HG2 -0.11 -0.01 -0.05 -0.04 2.40 2.18 2jzwA4 GLN 45 HG3 -0.16 0.07 -0.00 -0.04 2.39 2.26 2jzwA4 GLN 45 HE21 -0.34 -0.05 -0.01 -0.04 6.97 6.53 2jzwA4 GLN 45 HE22 -0.37 0.15 -0.05 -0.04 7.69 7.38 2jzwA4 MET 46 H -0.30 0.17 0.19 -0.55 8.47 7.98 2jzwA4 MET 46 HA 0.01 0.03 0.44 -0.75 4.52 4.25 2jzwA4 MET 46 HB2 0.02 -0.26 0.22 -0.04 2.15 2.09 2jzwA4 MET 46 HB3 -0.16 0.01 0.21 -0.04 2.03 2.04 2jzwA4 MET 46 HG2 0.06 0.07 0.01 -0.04 2.63 2.72 2jzwA4 MET 46 HG3 0.06 0.03 0.05 -0.04 2.56 2.67 2jzwA4 MET 46 HE3 -0.73 -0.02 0.05 -0.04 2.10 1.36 2jzwA4 LYS 47 H -0.12 -0.01 -0.10 -0.55 8.42 7.64 2jzwA4 LYS 47 HA -0.03 0.12 0.37 -0.75 4.32 4.03 2jzwA4 LYS 47 HB2 -0.08 -0.15 0.09 -0.04 1.87 1.69 2jzwA4 LYS 47 HB3 -0.04 0.12 -0.04 -0.04 1.79 1.79 2jzwA4 LYS 47 HG2 -0.03 0.08 0.04 -0.04 1.46 1.51 2jzwA4 LYS 47 HG3 -0.08 -0.08 0.06 -0.04 1.46 1.32 2jzwA4 LYS 47 HD2 -0.05 -0.03 0.02 -0.04 1.69 1.59 2jzwA4 LYS 47 HD3 -0.03 0.04 -0.01 -0.04 1.68 1.65 2jzwA4 LYS 47 HE2 -0.01 0.03 0.00 -0.04 2.99 2.97 2jzwA4 LYS 47 HE3 -0.01 0.04 0.01 -0.04 2.99 2.99 2jzwA4 ASP 48 H -0.03 -0.11 -0.18 -0.55 8.40 7.53 2jzwA4 ASP 48 HA -0.02 0.05 0.33 -0.75 4.63 4.23 2jzwA4 ASP 48 HB2 0.06 0.04 0.17 -0.04 2.71 2.93 2jzwA4 ASP 48 HB3 -0.02 0.06 -0.01 -0.04 2.70 2.69 2jzwA4 CYS 49 H 0.05 0.36 -0.16 -0.55 8.50 8.20 2jzwA4 CYS 49 HA -0.18 -0.08 0.29 -0.75 4.58 3.85 2jzwA4 CYS 49 HB2 0.09 -0.01 0.01 -0.04 2.97 3.02 2jzwA4 CYS 49 HB3 0.10 0.12 0.06 -0.04 2.97 3.21 2jzwA4 THR 50 H -0.09 -0.03 0.19 -0.55 8.28 7.81 2jzwA4 THR 50 HA -0.01 0.23 0.76 -0.75 4.39 4.62 2jzwA4 THR 50 HB -0.04 0.10 0.03 -0.04 4.32 4.37 2jzwA4 THR 50 HG23 -0.05 -0.01 -0.02 -0.04 1.22 1.09 2jzwA4 GLU 51 H -0.03 -0.09 0.08 -0.55 8.60 8.02 2jzwA4 GLU 51 HA 0.00 0.11 0.30 -0.75 4.29 3.95 2jzwA4 GLU 51 HB2 0.05 -0.16 0.14 -0.04 2.09 2.08 2jzwA4 GLU 51 HB3 0.04 0.12 0.03 -0.04 1.99 2.14 2jzwA4 GLU 51 HG2 -0.05 -0.09 0.10 -0.04 2.34 2.26 2jzwA4 GLU 51 HG3 0.05 0.01 0.03 -0.04 2.34 2.39 2jzwA4 ARG 52 H 0.05 0.01 -0.09 -0.55 8.46 7.87 2jzwA4 ARG 52 HA 0.04 0.23 0.59 -0.75 4.34 4.45 2jzwA4 ARG 52 HB2 0.05 -0.01 -0.03 -0.04 1.90 1.87 2jzwA4 ARG 52 HB3 0.07 -0.11 -0.07 -0.04 1.80 1.65 2jzwA4 ARG 52 HG2 0.05 0.00 0.02 -0.04 1.67 1.70 2jzwA4 ARG 52 HG3 0.04 0.03 -0.01 -0.04 1.67 1.69 2jzwA4 ARG 52 HD2 0.05 0.01 -0.01 -0.04 3.22 3.22 2jzwA4 ARG 52 HD3 0.07 0.05 -0.19 -0.04 3.22 3.11 2jzwA4 GLN 53 H 0.03 0.35 -0.74 -0.55 8.47 7.57 2jzwA4 GLN 53 HA 0.06 -0.00 0.24 -0.75 4.36 3.90 2jzwA4 GLN 53 HB2 0.02 -0.08 -0.13 -0.04 2.15 1.92 2jzwA4 GLN 53 HB3 0.02 0.08 0.12 -0.04 2.02 2.20 2jzwA4 GLN 53 HG2 0.03 -0.08 -0.11 -0.04 2.40 2.20 2jzwA4 GLN 53 HG3 0.03 0.07 0.02 -0.04 2.39 2.46 2jzwA4 GLN 53 HE21 0.00 0.57 0.23 -0.04 6.97 7.74 2jzwA4 GLN 53 HE22 -0.00 -0.09 0.06 -0.04 7.69 7.62 2jzwA4 ALA 54 H 0.08 0.26 0.15 -0.55 8.40 8.34 2jzwA4 ALA 54 HA 0.04 0.08 0.41 -0.75 4.34 4.12 2jzwA4 ALA 54 HB3 0.04 0.04 -0.01 -0.04 1.41 1.43 2jzwA4 ASN 55 H 0.09 0.14 -0.03 -0.55 8.53 8.18 2jzwA4 ASN 55 HA 0.18 0.03 0.18 -0.75 4.76 4.40 2jzwA4 ASN 55 HB2 0.08 0.00 -0.11 -0.04 2.88 2.81 2jzwA4 ASN 55 HB3 0.06 0.19 0.08 -0.04 2.79 3.08 2jzwA4 ASN 55 HD21 0.04 0.04 0.08 -0.04 7.03 7.15 2jzwA4 ASN 55 HD22 0.04 -0.06 0.07 -0.04 7.74 7.75