============================================================================= 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 -2.492 -2.980 -2.825 -99.200 -91.000 HIS 12 0.900 -11.537 -0.895 -0.313 -99.200 -91.000 TRP 26 1.040 -0.179 2.739 -0.658 -99.200 -91.000 TRP6 26 1.020 -0.774 2.241 -2.924 -99.200 -91.000 HIS 33 0.900 10.941 2.111 -0.542 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jzwA16 ASN 12 HA -0.02 -0.07 0.20 -0.75 4.76 4.11 2jzwA16 ASN 12 HB2 -0.04 0.00 0.04 -0.04 2.88 2.84 2jzwA16 ASN 12 HB3 -0.04 -0.09 0.12 -0.04 2.79 2.74 2jzwA16 ASN 12 HD21 -0.01 0.01 0.11 -0.04 7.03 7.10 2jzwA16 ASN 12 HD22 -0.01 0.01 0.06 -0.04 7.74 7.76 2jzwA16 VAL 13 H -0.05 0.08 0.03 -0.55 8.24 7.75 2jzwA16 VAL 13 HA -0.06 0.11 0.42 -0.75 4.13 3.85 2jzwA16 VAL 13 HB -0.02 0.02 0.00 -0.04 2.12 2.08 2jzwA16 VAL 13 HG13 -0.11 0.04 -0.53 -0.04 0.97 0.32 2jzwA16 VAL 13 HG23 -0.03 0.03 -0.05 -0.04 0.95 0.86 2jzwA16 LYS 14 H -0.27 0.14 0.11 -0.55 8.42 7.84 2jzwA16 LYS 14 HA -0.33 0.12 0.70 -0.75 4.32 4.05 2jzwA16 LYS 14 HB2 -0.38 0.12 -0.11 -0.04 1.87 1.46 2jzwA16 LYS 14 HB3 -0.21 0.05 0.03 -0.04 1.79 1.63 2jzwA16 LYS 14 HG2 -0.12 0.01 0.03 -0.04 1.46 1.34 2jzwA16 LYS 14 HG3 -0.32 -0.12 0.13 -0.04 1.46 1.11 2jzwA16 LYS 14 HD2 0.06 -0.16 0.00 -0.04 1.69 1.55 2jzwA16 LYS 14 HD3 -0.07 0.08 -0.04 -0.04 1.68 1.61 2jzwA16 LYS 14 HE2 -0.08 0.05 -0.02 -0.04 2.99 2.90 2jzwA16 LYS 14 HE3 -0.04 -0.03 -0.03 -0.04 2.99 2.86 2jzwA16 CYS 15 H -0.53 0.41 -0.26 -0.55 8.50 7.58 2jzwA16 CYS 15 HA -0.70 -0.17 0.56 -0.75 4.58 3.51 2jzwA16 CYS 15 HB2 -0.98 0.33 -0.08 -0.04 2.97 2.21 2jzwA16 CYS 15 HB3 -0.44 -0.09 -0.17 -0.04 2.97 2.23 2jzwA16 PHE 16 H -0.78 -0.04 0.24 -0.55 8.34 7.21 2jzwA16 PHE 16 HA -0.36 0.26 0.40 -0.75 4.62 4.17 2jzwA16 PHE 16 HB2 -2.23 -0.08 0.15 -0.04 3.15 0.94 2jzwA16 PHE 16 HB3 -0.52 -0.00 0.10 -0.04 3.06 2.59 2jzwA16 PHE 16 HD2 -0.26 -0.10 0.11 -0.04 7.28 6.99 2jzwA16 PHE 16 HE2 -0.04 -0.04 0.07 -0.04 7.38 7.33 2jzwA16 PHE 16 HZ -0.03 -0.03 0.07 -0.04 7.32 7.28 2jzwA16 ASN 17 H -0.66 -0.10 0.01 -0.55 8.53 7.23 2jzwA16 ASN 17 HA -0.28 0.07 0.49 -0.75 4.76 4.28 2jzwA16 ASN 17 HB2 -0.18 -0.04 0.14 -0.04 2.88 2.75 2jzwA16 ASN 17 HB3 -0.18 -0.12 0.12 -0.04 2.79 2.56 2jzwA16 ASN 17 HD21 0.03 0.08 0.01 -0.04 7.03 7.11 2jzwA16 ASN 17 HD22 0.05 0.29 -0.45 -0.04 7.74 7.59 2jzwA16 CYS 18 H -0.18 -0.12 -0.20 -0.55 8.50 7.45 2jzwA16 CYS 18 HA -0.04 0.25 0.65 -0.75 4.58 4.69 2jzwA16 CYS 18 HB2 -0.01 0.06 0.02 -0.04 2.97 3.00 2jzwA16 CYS 18 HB3 -0.00 0.01 -0.11 -0.04 2.97 2.83 2jzwA16 GLY 19 H -0.23 -0.01 -0.26 -0.55 8.43 7.38 2jzwA16 GLY 19 HA2 -0.19 0.16 0.32 -0.51 4.01 3.79 2jzwA16 GLY 19 HA3 -0.11 0.16 0.69 -0.51 4.01 4.24 2jzwA16 LYS 20 H -0.10 0.13 -0.36 -0.55 8.42 7.54 2jzwA16 LYS 20 HA -0.09 -0.00 0.31 -0.75 4.32 3.78 2jzwA16 LYS 20 HB2 0.09 -0.07 0.06 -0.04 1.87 1.91 2jzwA16 LYS 20 HB3 0.03 0.10 0.01 -0.04 1.79 1.90 2jzwA16 LYS 20 HG2 -0.02 0.01 0.03 -0.04 1.46 1.44 2jzwA16 LYS 20 HG3 -0.02 0.03 -0.01 -0.04 1.46 1.42 2jzwA16 LYS 20 HD2 0.03 -0.02 -0.02 -0.04 1.69 1.64 2jzwA16 LYS 20 HD3 0.02 0.01 -0.01 -0.04 1.68 1.67 2jzwA16 LYS 20 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.94 2jzwA16 LYS 20 HE3 -0.01 -0.00 -0.00 -0.04 2.99 2.94 2jzwA16 GLU 21 H -0.12 0.07 0.22 -0.55 8.60 8.23 2jzwA16 GLU 21 HA -0.27 0.08 0.58 -0.75 4.29 3.93 2jzwA16 GLU 21 HB2 -0.08 -0.06 0.12 -0.04 2.09 2.02 2jzwA16 GLU 21 HB3 -0.10 0.06 0.14 -0.04 1.99 2.05 2jzwA16 GLU 21 HG2 -0.09 0.01 0.02 -0.04 2.34 2.24 2jzwA16 GLU 21 HG3 -0.15 0.04 0.05 -0.04 2.34 2.24 2jzwA16 GLY 22 H -0.13 0.54 0.12 -0.55 8.43 8.42 2jzwA16 GLY 22 HA2 -0.03 -0.01 0.39 -0.51 4.01 3.85 2jzwA16 GLY 22 HA3 0.01 0.14 0.61 -0.51 4.01 4.26 2jzwA16 HIS 23 H -0.32 0.38 -0.57 -0.55 8.41 7.35 2jzwA16 HIS 23 HA -0.05 0.12 0.74 -0.75 4.63 4.70 2jzwA16 HIS 23 HB2 -0.05 -0.09 0.04 -0.04 3.26 3.13 2jzwA16 HIS 23 HB3 -0.04 0.05 -0.13 -0.04 3.20 3.03 2jzwA16 HIS 23 HD2 -0.09 0.08 -0.20 -0.04 6.97 6.72 2jzwA16 HIS 23 HE1 -0.08 -0.04 -0.07 -0.04 7.75 7.52 2jzwA16 THR 24 H 0.06 0.13 0.12 -0.55 8.28 8.04 2jzwA16 THR 24 HA -0.18 0.22 0.58 -0.75 4.39 4.26 2jzwA16 THR 24 HB 0.13 -0.15 0.13 -0.04 4.32 4.39 2jzwA16 THR 24 HG23 0.12 0.05 -0.02 -0.04 1.22 1.34 2jzwA16 ALA 25 H 0.04 0.20 0.25 -0.55 8.40 8.34 2jzwA16 ALA 25 HA -0.15 0.07 0.52 -0.75 4.34 4.03 2jzwA16 ALA 25 HB3 -0.48 -0.01 0.20 -0.04 1.41 1.07 2jzwA16 ARG 26 H 0.11 -0.01 -0.12 -0.55 8.46 7.89 2jzwA16 ARG 26 HA 0.11 0.16 0.41 -0.75 4.34 4.27 2jzwA16 ARG 26 HB2 0.08 0.09 0.03 -0.04 1.90 2.06 2jzwA16 ARG 26 HB3 0.13 -0.01 0.08 -0.04 1.80 1.96 2jzwA16 ARG 26 HG2 0.10 -0.17 0.04 -0.04 1.67 1.60 2jzwA16 ARG 26 HG3 0.07 0.06 -0.10 -0.04 1.67 1.66 2jzwA16 ARG 26 HD2 0.06 0.07 -0.02 -0.04 3.22 3.29 2jzwA16 ARG 26 HD3 0.09 -0.00 0.02 -0.04 3.22 3.28 2jzwA16 ASN 27 H 0.07 -0.04 -0.38 -0.55 8.53 7.63 2jzwA16 ASN 27 HA 0.03 0.11 0.52 -0.75 4.76 4.67 2jzwA16 ASN 27 HB2 0.06 -0.07 0.09 -0.04 2.88 2.92 2jzwA16 ASN 27 HB3 0.13 0.02 0.11 -0.04 2.79 3.01 2jzwA16 ASN 27 HD21 0.01 0.01 0.05 -0.04 7.03 7.06 2jzwA16 ASN 27 HD22 -0.03 0.01 -0.01 -0.04 7.74 7.67 2jzwA16 CYS 28 H 0.10 0.32 -0.12 -0.55 8.50 8.25 2jzwA16 CYS 28 HA -0.13 -0.06 0.23 -0.75 4.58 3.87 2jzwA16 CYS 28 HB2 0.15 -0.02 0.05 -0.04 2.97 3.12 2jzwA16 CYS 28 HB3 0.03 0.12 0.17 -0.04 2.97 3.24 2jzwA16 ARG 29 H -0.09 0.09 0.13 -0.55 8.46 8.04 2jzwA16 ARG 29 HA -0.01 0.14 0.60 -0.75 4.34 4.32 2jzwA16 ARG 29 HB2 -0.05 -0.05 0.21 -0.04 1.90 1.97 2jzwA16 ARG 29 HB3 -0.02 -0.02 0.17 -0.04 1.80 1.89 2jzwA16 ARG 29 HG2 -0.01 0.04 0.03 -0.04 1.67 1.69 2jzwA16 ARG 29 HG3 -0.05 0.13 0.12 -0.04 1.67 1.83 2jzwA16 ARG 29 HD2 -0.02 -0.02 0.04 -0.04 3.22 3.18 2jzwA16 ARG 29 HD3 -0.02 -0.00 0.04 -0.04 3.22 3.19 2jzwA16 ALA 30 H 0.01 0.67 -0.17 -0.55 8.40 8.37 2jzwA16 ALA 30 HA 0.01 0.13 0.56 -0.75 4.34 4.28 2jzwA16 ALA 30 HB3 0.01 -0.01 -0.13 -0.04 1.41 1.24 2jzwA16 PRO 31 HA 0.05 0.01 0.48 -0.51 4.44 4.47 2jzwA16 PRO 31 HB2 0.04 0.05 0.06 -0.04 2.28 2.39 2jzwA16 PRO 31 HB3 0.04 0.02 0.09 -0.04 2.02 2.12 2jzwA16 PRO 31 HG2 0.02 0.03 0.08 -0.04 2.03 2.12 2jzwA16 PRO 31 HG3 0.02 0.02 0.06 -0.04 2.03 2.10 2jzwA16 PRO 31 HD2 0.02 0.11 0.18 -0.04 3.68 3.95 2jzwA16 PRO 31 HD3 0.01 0.12 0.18 -0.04 3.65 3.93 2jzwA16 ARG 32 H 0.10 0.06 0.20 -0.55 8.46 8.26 2jzwA16 ARG 32 HA 0.19 0.12 0.60 -0.75 4.34 4.50 2jzwA16 ARG 32 HB2 0.50 -0.14 0.18 -0.04 1.90 2.41 2jzwA16 ARG 32 HB3 0.23 0.06 0.09 -0.04 1.80 2.14 2jzwA16 ARG 32 HG2 0.22 -0.04 0.05 -0.04 1.67 1.86 2jzwA16 ARG 32 HG3 0.13 -0.02 0.12 -0.04 1.67 1.86 2jzwA16 ARG 32 HD2 0.14 0.06 0.00 -0.04 3.22 3.38 2jzwA16 ARG 32 HD3 0.08 -0.07 0.00 -0.04 3.22 3.20 2jzwA16 LYS 33 H 0.50 0.02 0.13 -0.55 8.42 8.52 2jzwA16 LYS 33 HA 0.12 0.12 0.40 -0.75 4.32 4.20 2jzwA16 LYS 33 HB2 0.51 0.02 0.10 -0.04 1.87 2.46 2jzwA16 LYS 33 HB3 0.06 0.07 -0.11 -0.04 1.79 1.76 2jzwA16 LYS 33 HG2 0.20 0.07 -0.21 -0.04 1.46 1.49 2jzwA16 LYS 33 HG3 0.06 -0.24 -0.04 -0.04 1.46 1.19 2jzwA16 LYS 33 HD2 0.10 0.01 -0.02 -0.04 1.69 1.74 2jzwA16 LYS 33 HD3 0.11 -0.02 -0.00 -0.04 1.68 1.73 2jzwA16 LYS 33 HE2 0.29 0.04 0.07 -0.04 2.99 3.35 2jzwA16 LYS 33 HE3 0.12 0.01 0.03 -0.04 2.99 3.11 2jzwA16 LYS 34 H 0.01 0.08 0.11 -0.55 8.42 8.07 2jzwA16 LYS 34 HA -0.04 0.15 0.70 -0.75 4.32 4.37 2jzwA16 LYS 34 HB2 -0.01 0.06 0.09 -0.04 1.87 1.96 2jzwA16 LYS 34 HB3 -0.02 -0.07 0.20 -0.04 1.79 1.85 2jzwA16 LYS 34 HG2 -0.06 -0.06 -0.17 -0.04 1.46 1.13 2jzwA16 LYS 34 HG3 -0.03 0.03 0.02 -0.04 1.46 1.43 2jzwA16 LYS 34 HD2 -0.01 0.04 0.02 -0.04 1.69 1.69 2jzwA16 LYS 34 HD3 -0.02 -0.01 0.02 -0.04 1.68 1.63 2jzwA16 LYS 34 HE2 -0.03 -0.07 -0.01 -0.04 2.99 2.83 2jzwA16 LYS 34 HE3 -0.02 0.02 -0.00 -0.04 2.99 2.95 2jzwA16 GLY 35 H -0.07 0.07 0.05 -0.55 8.43 7.94 2jzwA16 GLY 35 HA2 -0.20 0.06 0.58 -0.51 4.01 3.95 2jzwA16 GLY 35 HA3 -0.16 0.03 0.24 -0.51 4.01 3.61 2jzwA16 CYS 36 H -0.32 0.54 -0.06 -0.55 8.50 8.12 2jzwA16 CYS 36 HA -0.22 -0.23 0.29 -0.75 4.58 3.66 2jzwA16 CYS 36 HB2 -0.59 0.28 -0.05 -0.04 2.97 2.57 2jzwA16 CYS 36 HB3 -0.13 -0.10 -0.13 -0.04 2.97 2.57 2jzwA16 TRP 37 H -0.06 -0.04 0.22 -0.55 7.97 7.54 2jzwA16 TRP 37 HA 0.03 0.17 0.42 -0.75 4.62 4.49 2jzwA16 TRP 37 HB2 0.06 -0.21 0.17 -0.04 3.23 3.21 2jzwA16 TRP 37 HB3 0.13 0.24 0.05 -0.04 3.23 3.61 2jzwA16 TRP 37 HD1 0.05 0.13 0.03 -0.04 7.22 7.39 2jzwA16 TRP 37 HE1 0.05 -0.14 0.05 -0.04 10.20 10.12 2jzwA16 TRP 37 HE3 -0.17 -0.02 0.07 -0.04 7.59 7.44 2jzwA16 TRP 37 HZ2 0.05 0.10 0.01 -0.04 7.44 7.55 2jzwA16 TRP 37 HZ3 -0.27 0.01 0.06 -0.04 7.13 6.89 2jzwA16 TRP 37 HH2 0.02 0.01 0.02 -0.04 7.19 7.21 2jzwA16 LYS 38 H 0.22 -0.15 -0.22 -0.55 8.42 7.72 2jzwA16 LYS 38 HA 0.15 0.22 0.41 -0.75 4.32 4.34 2jzwA16 LYS 38 HB2 0.17 0.06 0.07 -0.04 1.87 2.13 2jzwA16 LYS 38 HB3 0.13 -0.20 0.14 -0.04 1.79 1.82 2jzwA16 LYS 38 HG2 0.09 -0.03 -0.16 -0.04 1.46 1.31 2jzwA16 LYS 38 HG3 0.09 0.14 -0.02 -0.04 1.46 1.64 2jzwA16 LYS 38 HD2 0.09 0.13 -0.05 -0.04 1.69 1.82 2jzwA16 LYS 38 HD3 0.09 -0.12 -0.06 -0.04 1.68 1.55 2jzwA16 LYS 38 HE2 0.05 -0.22 -0.25 -0.04 2.99 2.53 2jzwA16 LYS 38 HE3 0.06 -0.16 -0.14 -0.04 2.99 2.70 2jzwA16 CYS 39 H 0.11 -0.02 -0.00 -0.55 8.50 8.05 2jzwA16 CYS 39 HA 0.07 0.18 0.38 -0.75 4.58 4.45 2jzwA16 CYS 39 HB2 0.07 0.06 0.11 -0.04 2.97 3.18 2jzwA16 CYS 39 HB3 0.10 -0.06 0.08 -0.04 2.97 3.05 2jzwA16 GLY 40 H 0.05 0.15 -0.40 -0.55 8.43 7.68 2jzwA16 GLY 40 HA2 0.04 0.16 0.20 -0.51 4.01 3.91 2jzwA16 GLY 40 HA3 0.03 0.14 0.59 -0.51 4.01 4.26 2jzwA16 LYS 41 H 0.03 0.16 -0.48 -0.55 8.42 7.57 2jzwA16 LYS 41 HA -0.01 0.02 0.31 -0.75 4.32 3.88 2jzwA16 LYS 41 HB2 0.19 -0.10 0.03 -0.04 1.87 1.95 2jzwA16 LYS 41 HB3 0.12 0.11 -0.01 -0.04 1.79 1.97 2jzwA16 LYS 41 HG2 0.05 0.03 0.03 -0.04 1.46 1.52 2jzwA16 LYS 41 HG3 0.06 0.08 -0.00 -0.04 1.46 1.55 2jzwA16 LYS 41 HD2 0.12 -0.08 -0.01 -0.04 1.69 1.68 2jzwA16 LYS 41 HD3 0.09 0.03 -0.01 -0.04 1.68 1.75 2jzwA16 LYS 41 HE2 0.04 0.02 0.01 -0.04 2.99 3.01 2jzwA16 LYS 41 HE3 0.05 0.04 0.01 -0.04 2.99 3.04 2jzwA16 GLU 42 H -0.06 0.12 0.20 -0.55 8.60 8.31 2jzwA16 GLU 42 HA -0.25 0.05 0.79 -0.75 4.29 4.14 2jzwA16 GLU 42 HB2 -0.07 0.05 0.12 -0.04 2.09 2.15 2jzwA16 GLU 42 HB3 -0.10 0.03 0.09 -0.04 1.99 1.96 2jzwA16 GLU 42 HG2 -0.04 0.01 0.11 -0.04 2.34 2.38 2jzwA16 GLU 42 HG3 -0.04 0.05 0.04 -0.04 2.34 2.35 2jzwA16 GLY 43 H -0.10 0.17 0.15 -0.55 8.43 8.10 2jzwA16 GLY 43 HA2 -0.03 0.03 0.34 -0.51 4.01 3.84 2jzwA16 GLY 43 HA3 0.01 0.13 0.53 -0.51 4.01 4.18 2jzwA16 HIS 44 H -0.26 0.16 -0.34 -0.55 8.41 7.42 2jzwA16 HIS 44 HA -0.06 0.09 0.41 -0.75 4.63 4.32 2jzwA16 HIS 44 HB2 -0.04 -0.06 0.02 -0.04 3.26 3.14 2jzwA16 HIS 44 HB3 -0.03 0.16 -0.18 -0.04 3.20 3.10 2jzwA16 HIS 44 HD2 -0.03 0.15 -0.22 -0.04 6.97 6.82 2jzwA16 HIS 44 HE1 -0.01 -0.04 -0.11 -0.04 7.75 7.55 2jzwA16 GLN 45 H 0.02 0.14 0.11 -0.55 8.47 8.20 2jzwA16 GLN 45 HA -0.25 0.23 0.64 -0.75 4.36 4.23 2jzwA16 GLN 45 HB2 -0.11 -0.04 0.09 -0.04 2.15 2.05 2jzwA16 GLN 45 HB3 -0.26 -0.08 0.15 -0.04 2.02 1.79 2jzwA16 GLN 45 HG2 -0.29 0.13 -0.08 -0.04 2.40 2.12 2jzwA16 GLN 45 HG3 -0.14 -0.02 -0.14 -0.04 2.39 2.05 2jzwA16 GLN 45 HE21 -0.31 -0.10 0.03 -0.04 6.97 6.55 2jzwA16 GLN 45 HE22 -0.17 0.06 0.01 -0.04 7.69 7.55 2jzwA16 MET 46 H -0.17 0.19 0.20 -0.55 8.47 8.14 2jzwA16 MET 46 HA 0.09 0.06 0.51 -0.75 4.52 4.42 2jzwA16 MET 46 HB2 0.20 -0.24 0.22 -0.04 2.15 2.29 2jzwA16 MET 46 HB3 0.16 0.03 0.19 -0.04 2.03 2.37 2jzwA16 MET 46 HG2 0.13 0.01 0.04 -0.04 2.63 2.77 2jzwA16 MET 46 HG3 0.25 0.11 0.02 -0.04 2.56 2.90 2jzwA16 MET 46 HE3 -0.19 -0.01 0.00 -0.04 2.10 1.86 2jzwA16 LYS 47 H -0.05 0.00 -0.08 -0.55 8.42 7.73 2jzwA16 LYS 47 HA -0.02 0.12 0.37 -0.75 4.32 4.04 2jzwA16 LYS 47 HB2 -0.06 -0.11 0.04 -0.04 1.87 1.71 2jzwA16 LYS 47 HB3 -0.03 0.11 -0.01 -0.04 1.79 1.81 2jzwA16 LYS 47 HG2 -0.07 -0.11 0.08 -0.04 1.46 1.31 2jzwA16 LYS 47 HG3 -0.08 0.02 0.04 -0.04 1.46 1.41 2jzwA16 LYS 47 HD2 -0.07 -0.01 0.02 -0.04 1.69 1.59 2jzwA16 LYS 47 HD3 -0.04 0.05 0.02 -0.04 1.68 1.67 2jzwA16 LYS 47 HE2 -0.07 -0.05 -0.01 -0.04 2.99 2.83 2jzwA16 LYS 47 HE3 -0.05 0.02 0.01 -0.04 2.99 2.92 2jzwA16 ASP 48 H -0.01 -0.15 -0.42 -0.55 8.40 7.28 2jzwA16 ASP 48 HA -0.01 0.10 0.36 -0.75 4.63 4.33 2jzwA16 ASP 48 HB2 0.10 0.02 0.14 -0.04 2.71 2.93 2jzwA16 ASP 48 HB3 0.03 0.08 0.00 -0.04 2.70 2.77 2jzwA16 CYS 49 H 0.11 0.39 -0.10 -0.55 8.50 8.35 2jzwA16 CYS 49 HA -0.18 -0.06 0.27 -0.75 4.58 3.86 2jzwA16 CYS 49 HB2 0.20 0.04 0.11 -0.04 2.97 3.28 2jzwA16 CYS 49 HB3 0.07 0.13 -0.00 -0.04 2.97 3.12 2jzwA16 THR 50 H -0.13 -0.02 0.17 -0.55 8.28 7.75 2jzwA16 THR 50 HA -0.03 0.20 0.73 -0.75 4.39 4.54 2jzwA16 THR 50 HB -0.04 0.03 0.10 -0.04 4.32 4.37 2jzwA16 THR 50 HG23 -0.06 0.04 -0.10 -0.04 1.22 1.06 2jzwA16 GLU 51 H -0.04 -0.11 0.07 -0.55 8.60 7.98 2jzwA16 GLU 51 HA -0.02 0.09 0.32 -0.75 4.29 3.93 2jzwA16 GLU 51 HB2 0.03 -0.10 0.11 -0.04 2.09 2.09 2jzwA16 GLU 51 HB3 0.02 0.12 0.04 -0.04 1.99 2.13 2jzwA16 GLU 51 HG2 -0.04 -0.12 0.10 -0.04 2.34 2.24 2jzwA16 GLU 51 HG3 0.06 -0.00 0.04 -0.04 2.34 2.40 2jzwA16 ARG 52 H 0.02 0.06 -0.16 -0.55 8.46 7.83 2jzwA16 ARG 52 HA 0.01 0.20 0.58 -0.75 4.34 4.38 2jzwA16 ARG 52 HB2 0.02 -0.04 0.10 -0.04 1.90 1.94 2jzwA16 ARG 52 HB3 0.02 0.05 0.08 -0.04 1.80 1.90 2jzwA16 ARG 52 HG2 0.01 -0.10 -0.41 -0.04 1.67 1.13 2jzwA16 ARG 52 HG3 0.02 -0.00 -0.05 -0.04 1.67 1.59 2jzwA16 ARG 52 HD2 0.01 -0.02 0.03 -0.04 3.22 3.19 2jzwA16 ARG 52 HD3 0.01 0.20 0.17 -0.04 3.22 3.56 2jzwA16 GLN 53 H 0.01 0.24 -0.30 -0.55 8.47 7.87 2jzwA16 GLN 53 HA 0.03 -0.05 0.15 -0.75 4.36 3.73 2jzwA16 GLN 53 HB2 0.01 0.01 0.07 -0.04 2.15 2.20 2jzwA16 GLN 53 HB3 0.02 0.00 -0.05 -0.04 2.02 1.95 2jzwA16 GLN 53 HG2 0.01 0.10 -0.10 -0.04 2.40 2.37 2jzwA16 GLN 53 HG3 0.00 0.04 -0.10 -0.04 2.39 2.28 2jzwA16 GLN 53 HE21 -0.01 0.57 0.20 -0.04 6.97 7.69 2jzwA16 GLN 53 HE22 -0.01 -0.08 0.04 -0.04 7.69 7.61 2jzwA16 ALA 54 H 0.04 0.12 -0.02 -0.55 8.40 8.00 2jzwA16 ALA 54 HA 0.03 -0.01 0.43 -0.75 4.34 4.03 2jzwA16 ALA 54 HB3 0.03 0.05 0.04 -0.04 1.41 1.49 2jzwA16 ASN 55 H 0.05 0.16 -0.00 -0.55 8.53 8.19 2jzwA16 ASN 55 HA 0.12 0.06 0.19 -0.75 4.76 4.38 2jzwA16 ASN 55 HB2 0.07 0.02 0.04 -0.04 2.88 2.97 2jzwA16 ASN 55 HB3 0.08 0.05 0.07 -0.04 2.79 2.95 2jzwA16 ASN 55 HD21 0.15 0.04 0.03 -0.04 7.03 7.21 2jzwA16 ASN 55 HD22 0.39 -0.03 0.03 -0.04 7.74 8.09