============================================================================= 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 -2.189 -3.011 -1.153 -99.200 -91.000 HIS 12 0.900 -12.182 -0.607 -0.022 -99.200 -91.000 TRP 26 1.040 0.122 2.956 -0.595 -99.200 -91.000 TRP6 26 1.020 -1.244 2.272 -2.438 -99.200 -91.000 HIS 33 0.900 10.690 2.492 -1.653 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jzwA17 ASN 12 HA -0.01 -0.06 0.19 -0.75 4.76 4.12 2jzwA17 ASN 12 HB2 -0.01 -0.00 -0.00 -0.04 2.88 2.82 2jzwA17 ASN 12 HB3 -0.03 -0.02 0.04 -0.04 2.79 2.75 2jzwA17 ASN 12 HD21 -0.03 0.00 0.05 -0.04 7.03 7.02 2jzwA17 ASN 12 HD22 -0.02 0.01 0.04 -0.04 7.74 7.73 2jzwA17 VAL 13 H -0.05 0.20 0.19 -0.55 8.24 8.04 2jzwA17 VAL 13 HA -0.04 0.12 0.44 -0.75 4.13 3.90 2jzwA17 VAL 13 HB -0.00 0.14 -0.33 -0.04 2.12 1.88 2jzwA17 VAL 13 HG13 -0.07 -0.01 -0.51 -0.04 0.97 0.34 2jzwA17 VAL 13 HG23 0.02 -0.00 -0.02 -0.04 0.95 0.91 2jzwA17 LYS 14 H -0.18 0.21 0.09 -0.55 8.42 7.99 2jzwA17 LYS 14 HA -0.25 0.13 0.62 -0.75 4.32 4.07 2jzwA17 LYS 14 HB2 -0.32 0.03 -0.04 -0.04 1.87 1.49 2jzwA17 LYS 14 HB3 -0.20 0.20 0.07 -0.04 1.79 1.82 2jzwA17 LYS 14 HG2 -0.12 -0.04 -0.39 -0.04 1.46 0.88 2jzwA17 LYS 14 HG3 -0.16 -0.03 -0.03 -0.04 1.46 1.20 2jzwA17 LYS 14 HD2 -0.12 0.03 -0.03 -0.04 1.69 1.53 2jzwA17 LYS 14 HD3 -0.10 0.04 -0.02 -0.04 1.68 1.55 2jzwA17 LYS 14 HE2 -0.05 -0.02 -0.05 -0.04 2.99 2.83 2jzwA17 LYS 14 HE3 -0.05 0.01 -0.03 -0.04 2.99 2.87 2jzwA17 CYS 15 H -0.38 0.57 -0.11 -0.55 8.50 8.04 2jzwA17 CYS 15 HA -0.31 -0.18 0.49 -0.75 4.58 3.82 2jzwA17 CYS 15 HB2 -0.69 0.29 -0.11 -0.04 2.97 2.42 2jzwA17 CYS 15 HB3 -0.33 -0.00 -0.05 -0.04 2.97 2.55 2jzwA17 PHE 16 H -0.18 -0.03 0.28 -0.55 8.34 7.86 2jzwA17 PHE 16 HA -0.19 0.26 0.62 -0.75 4.62 4.56 2jzwA17 PHE 16 HB2 -1.12 -0.09 0.17 -0.04 3.15 2.08 2jzwA17 PHE 16 HB3 -0.29 0.06 0.09 -0.04 3.06 2.87 2jzwA17 PHE 16 HD2 0.03 -0.11 0.12 -0.04 7.28 7.27 2jzwA17 PHE 16 HE2 0.09 0.08 0.07 -0.04 7.38 7.58 2jzwA17 PHE 16 HZ 0.08 -0.02 0.05 -0.04 7.32 7.38 2jzwA17 ASN 17 H -0.39 -0.10 0.08 -0.55 8.53 7.58 2jzwA17 ASN 17 HA -0.37 0.10 0.38 -0.75 4.76 4.11 2jzwA17 ASN 17 HB2 -0.36 -0.09 0.15 -0.04 2.88 2.54 2jzwA17 ASN 17 HB3 -0.13 -0.06 -0.00 -0.04 2.79 2.55 2jzwA17 ASN 17 HD21 -0.03 0.19 0.07 -0.04 7.03 7.22 2jzwA17 ASN 17 HD22 -0.02 0.24 0.00 -0.04 7.74 7.92 2jzwA17 CYS 18 H -0.17 -0.19 -0.68 -0.55 8.50 6.91 2jzwA17 CYS 18 HA -0.07 0.21 0.52 -0.75 4.58 4.49 2jzwA17 CYS 18 HB2 -0.02 0.04 0.07 -0.04 2.97 3.02 2jzwA17 CYS 18 HB3 -0.02 0.10 -0.44 -0.04 2.97 2.57 2jzwA17 GLY 19 H -0.19 0.05 -0.15 -0.55 8.43 7.60 2jzwA17 GLY 19 HA2 -0.19 0.14 0.36 -0.51 4.01 3.82 2jzwA17 GLY 19 HA3 -0.11 0.13 0.56 -0.51 4.01 4.09 2jzwA17 LYS 20 H -0.09 0.12 -0.47 -0.55 8.42 7.43 2jzwA17 LYS 20 HA -0.08 0.02 0.37 -0.75 4.32 3.88 2jzwA17 LYS 20 HB2 0.08 -0.07 0.02 -0.04 1.87 1.86 2jzwA17 LYS 20 HB3 0.03 0.10 0.03 -0.04 1.79 1.91 2jzwA17 LYS 20 HG2 -0.02 0.01 0.02 -0.04 1.46 1.43 2jzwA17 LYS 20 HG3 -0.01 0.06 -0.02 -0.04 1.46 1.45 2jzwA17 LYS 20 HD2 0.01 0.02 -0.01 -0.04 1.69 1.67 2jzwA17 LYS 20 HD3 0.05 -0.02 -0.03 -0.04 1.68 1.64 2jzwA17 LYS 20 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.95 2jzwA17 LYS 20 HE3 0.07 0.02 -0.02 -0.04 2.99 3.02 2jzwA17 GLU 21 H -0.09 0.07 0.24 -0.55 8.60 8.27 2jzwA17 GLU 21 HA -0.19 0.18 0.70 -0.75 4.29 4.22 2jzwA17 GLU 21 HB2 -0.06 -0.04 0.16 -0.04 2.09 2.11 2jzwA17 GLU 21 HB3 -0.07 -0.08 0.31 -0.04 1.99 2.11 2jzwA17 GLU 21 HG2 -0.12 0.05 0.20 -0.04 2.34 2.43 2jzwA17 GLU 21 HG3 -0.08 -0.03 0.14 -0.04 2.34 2.33 2jzwA17 GLY 22 H -0.08 0.22 0.14 -0.55 8.43 8.17 2jzwA17 GLY 22 HA2 -0.01 0.02 0.38 -0.51 4.01 3.90 2jzwA17 GLY 22 HA3 0.03 0.14 0.55 -0.51 4.01 4.22 2jzwA17 HIS 23 H -0.26 0.35 -0.61 -0.55 8.41 7.35 2jzwA17 HIS 23 HA -0.00 0.15 0.73 -0.75 4.63 4.76 2jzwA17 HIS 23 HB2 -0.01 -0.08 0.03 -0.04 3.26 3.16 2jzwA17 HIS 23 HB3 -0.01 0.06 -0.15 -0.04 3.20 3.06 2jzwA17 HIS 23 HD2 -0.04 0.08 -0.27 -0.04 6.97 6.70 2jzwA17 HIS 23 HE1 -0.05 -0.01 -0.11 -0.04 7.75 7.54 2jzwA17 THR 24 H 0.12 0.14 0.12 -0.55 8.28 8.11 2jzwA17 THR 24 HA -0.02 0.20 0.67 -0.75 4.39 4.48 2jzwA17 THR 24 HB 0.17 -0.12 0.10 -0.04 4.32 4.43 2jzwA17 THR 24 HG23 0.12 0.06 -0.06 -0.04 1.22 1.29 2jzwA17 ALA 25 H 0.16 0.18 0.22 -0.55 8.40 8.41 2jzwA17 ALA 25 HA -0.08 0.05 0.43 -0.75 4.34 3.99 2jzwA17 ALA 25 HB3 -0.35 -0.01 0.19 -0.04 1.41 1.20 2jzwA17 ARG 26 H 0.17 -0.02 -0.21 -0.55 8.46 7.85 2jzwA17 ARG 26 HA 0.14 0.14 0.40 -0.75 4.34 4.27 2jzwA17 ARG 26 HB2 0.10 0.09 0.01 -0.04 1.90 2.05 2jzwA17 ARG 26 HB3 0.16 -0.01 0.08 -0.04 1.80 1.98 2jzwA17 ARG 26 HG2 0.14 -0.15 0.02 -0.04 1.67 1.64 2jzwA17 ARG 26 HG3 0.09 0.03 -0.04 -0.04 1.67 1.71 2jzwA17 ARG 26 HD2 0.07 0.06 -0.03 -0.04 3.22 3.29 2jzwA17 ARG 26 HD3 0.10 0.00 0.01 -0.04 3.22 3.29 2jzwA17 ASN 27 H 0.11 -0.02 -0.24 -0.55 8.53 7.84 2jzwA17 ASN 27 HA 0.04 0.10 0.49 -0.75 4.76 4.63 2jzwA17 ASN 27 HB2 0.08 -0.05 0.08 -0.04 2.88 2.95 2jzwA17 ASN 27 HB3 0.15 -0.03 0.11 -0.04 2.79 2.98 2jzwA17 ASN 27 HD21 0.02 0.01 0.04 -0.04 7.03 7.06 2jzwA17 ASN 27 HD22 -0.01 0.01 -0.01 -0.04 7.74 7.68 2jzwA17 CYS 28 H 0.14 0.35 -0.15 -0.55 8.50 8.29 2jzwA17 CYS 28 HA -0.24 -0.06 0.21 -0.75 4.58 3.73 2jzwA17 CYS 28 HB2 0.26 -0.10 -0.12 -0.04 2.97 2.97 2jzwA17 CYS 28 HB3 0.04 0.14 0.11 -0.04 2.97 3.22 2jzwA17 ARG 29 H -0.13 0.08 0.09 -0.55 8.46 7.95 2jzwA17 ARG 29 HA -0.02 0.18 0.66 -0.75 4.34 4.40 2jzwA17 ARG 29 HB2 -0.05 0.06 0.14 -0.04 1.90 2.00 2jzwA17 ARG 29 HB3 -0.06 -0.05 0.22 -0.04 1.80 1.88 2jzwA17 ARG 29 HG2 -0.03 -0.04 0.06 -0.04 1.67 1.62 2jzwA17 ARG 29 HG3 -0.02 0.00 -0.00 -0.04 1.67 1.61 2jzwA17 ARG 29 HD2 -0.01 0.09 0.02 -0.04 3.22 3.28 2jzwA17 ARG 29 HD3 -0.02 -0.01 0.02 -0.04 3.22 3.17 2jzwA17 ALA 30 H -0.02 0.55 -0.11 -0.55 8.40 8.27 2jzwA17 ALA 30 HA -0.02 0.13 0.61 -0.75 4.34 4.30 2jzwA17 ALA 30 HB3 -0.03 0.00 -0.15 -0.04 1.41 1.20 2jzwA17 PRO 31 HA 0.02 0.01 0.53 -0.51 4.44 4.49 2jzwA17 PRO 31 HB2 0.00 0.04 0.09 -0.04 2.28 2.37 2jzwA17 PRO 31 HB3 0.01 0.01 0.10 -0.04 2.02 2.10 2jzwA17 PRO 31 HG2 -0.00 0.02 0.09 -0.04 2.03 2.11 2jzwA17 PRO 31 HG3 0.00 0.02 0.07 -0.04 2.03 2.08 2jzwA17 PRO 31 HD2 -0.01 0.13 0.21 -0.04 3.68 3.97 2jzwA17 PRO 31 HD3 -0.01 0.12 0.20 -0.04 3.65 3.92 2jzwA17 ARG 32 H 0.05 0.08 0.22 -0.55 8.46 8.25 2jzwA17 ARG 32 HA -0.04 0.13 0.63 -0.75 4.34 4.31 2jzwA17 ARG 32 HB2 0.24 -0.06 0.15 -0.04 1.90 2.19 2jzwA17 ARG 32 HB3 0.07 0.06 0.10 -0.04 1.80 1.99 2jzwA17 ARG 32 HG2 0.12 -0.02 0.06 -0.04 1.67 1.79 2jzwA17 ARG 32 HG3 0.17 -0.01 -0.35 -0.04 1.67 1.44 2jzwA17 ARG 32 HD2 0.48 0.14 -0.00 -0.04 3.22 3.79 2jzwA17 ARG 32 HD3 0.34 -0.04 0.01 -0.04 3.22 3.48 2jzwA17 LYS 33 H 0.16 0.10 0.15 -0.55 8.42 8.28 2jzwA17 LYS 33 HA 0.11 0.10 0.67 -0.75 4.32 4.45 2jzwA17 LYS 33 HB2 0.11 0.08 0.04 -0.04 1.87 2.05 2jzwA17 LYS 33 HB3 0.34 -0.02 0.05 -0.04 1.79 2.12 2jzwA17 LYS 33 HG2 0.18 -0.06 -0.34 -0.04 1.46 1.20 2jzwA17 LYS 33 HG3 0.10 -0.05 0.02 -0.04 1.46 1.49 2jzwA17 LYS 33 HD2 0.27 -0.00 -0.43 -0.04 1.69 1.49 2jzwA17 LYS 33 HD3 0.10 0.07 -0.14 -0.04 1.68 1.67 2jzwA17 LYS 33 HE2 0.12 -0.03 -0.01 -0.04 2.99 3.03 2jzwA17 LYS 33 HE3 0.11 0.15 0.02 -0.04 2.99 3.23 2jzwA17 LYS 34 H 0.08 0.11 0.14 -0.55 8.42 8.20 2jzwA17 LYS 34 HA 0.07 0.13 0.53 -0.75 4.32 4.29 2jzwA17 LYS 34 HB2 0.02 -0.04 0.10 -0.04 1.87 1.91 2jzwA17 LYS 34 HB3 0.01 -0.01 0.06 -0.04 1.79 1.81 2jzwA17 LYS 34 HG2 0.05 0.02 0.04 -0.04 1.46 1.53 2jzwA17 LYS 34 HG3 0.03 0.00 0.02 -0.04 1.46 1.47 2jzwA17 LYS 34 HD2 0.08 0.04 -0.32 -0.04 1.69 1.45 2jzwA17 LYS 34 HD3 0.05 0.03 -0.06 -0.04 1.68 1.66 2jzwA17 LYS 34 HE2 0.03 -0.01 0.02 -0.04 2.99 2.99 2jzwA17 LYS 34 HE3 0.04 0.01 -0.03 -0.04 2.99 2.97 2jzwA17 GLY 35 H 0.03 -0.00 -0.03 -0.55 8.43 7.88 2jzwA17 GLY 35 HA2 -0.12 0.04 0.64 -0.51 4.01 4.06 2jzwA17 GLY 35 HA3 -0.07 0.04 0.28 -0.51 4.01 3.75 2jzwA17 CYS 36 H -0.27 0.45 -0.03 -0.55 8.50 8.10 2jzwA17 CYS 36 HA -0.26 -0.22 0.41 -0.75 4.58 3.76 2jzwA17 CYS 36 HB2 -0.66 0.21 -0.08 -0.04 2.97 2.40 2jzwA17 CYS 36 HB3 -0.14 -0.08 -0.13 -0.04 2.97 2.59 2jzwA17 TRP 37 H -0.14 -0.04 0.22 -0.55 7.97 7.46 2jzwA17 TRP 37 HA 0.02 0.16 0.37 -0.75 4.62 4.41 2jzwA17 TRP 37 HB2 -0.09 -0.16 0.23 -0.04 3.23 3.17 2jzwA17 TRP 37 HB3 0.11 0.11 0.02 -0.04 3.23 3.43 2jzwA17 TRP 37 HD1 -0.00 0.06 -0.11 -0.04 7.22 7.13 2jzwA17 TRP 37 HE1 0.00 0.29 0.09 -0.04 10.20 10.55 2jzwA17 TRP 37 HE3 -0.66 0.04 0.08 -0.04 7.59 7.02 2jzwA17 TRP 37 HZ2 0.01 0.10 0.01 -0.04 7.44 7.52 2jzwA17 TRP 37 HZ3 -0.22 -0.03 0.08 -0.04 7.13 6.91 2jzwA17 TRP 37 HH2 0.00 -0.00 0.00 -0.04 7.19 7.15 2jzwA17 LYS 38 H 0.21 -0.06 0.03 -0.55 8.42 8.04 2jzwA17 LYS 38 HA 0.21 0.14 0.33 -0.75 4.32 4.25 2jzwA17 LYS 38 HB2 0.17 0.10 0.18 -0.04 1.87 2.28 2jzwA17 LYS 38 HB3 0.10 -0.20 0.18 -0.04 1.79 1.83 2jzwA17 LYS 38 HG2 0.10 0.02 -0.30 -0.04 1.46 1.24 2jzwA17 LYS 38 HG3 0.10 0.03 -0.22 -0.04 1.46 1.33 2jzwA17 LYS 38 HD2 0.15 -0.04 -0.01 -0.04 1.69 1.75 2jzwA17 LYS 38 HD3 0.22 0.16 -0.01 -0.04 1.68 2.01 2jzwA17 LYS 38 HE2 0.09 -0.22 -0.27 -0.04 2.99 2.55 2jzwA17 LYS 38 HE3 0.08 0.04 -0.09 -0.04 2.99 2.98 2jzwA17 CYS 39 H 0.10 -0.01 -0.05 -0.55 8.50 7.99 2jzwA17 CYS 39 HA 0.07 0.17 0.42 -0.75 4.58 4.49 2jzwA17 CYS 39 HB2 0.08 0.01 0.12 -0.04 2.97 3.14 2jzwA17 CYS 39 HB3 0.10 -0.01 0.09 -0.04 2.97 3.11 2jzwA17 GLY 40 H 0.06 0.07 -0.48 -0.55 8.43 7.53 2jzwA17 GLY 40 HA2 0.06 0.18 0.24 -0.51 4.01 3.98 2jzwA17 GLY 40 HA3 0.04 0.13 0.59 -0.51 4.01 4.26 2jzwA17 LYS 41 H 0.04 0.11 -0.46 -0.55 8.42 7.56 2jzwA17 LYS 41 HA 0.00 0.01 0.34 -0.75 4.32 3.93 2jzwA17 LYS 41 HB2 0.19 -0.09 0.04 -0.04 1.87 1.96 2jzwA17 LYS 41 HB3 0.12 0.11 -0.01 -0.04 1.79 1.97 2jzwA17 LYS 41 HG2 0.05 0.01 0.03 -0.04 1.46 1.51 2jzwA17 LYS 41 HG3 0.06 0.06 0.00 -0.04 1.46 1.54 2jzwA17 LYS 41 HD2 0.10 -0.06 -0.02 -0.04 1.69 1.67 2jzwA17 LYS 41 HD3 0.10 0.02 -0.02 -0.04 1.68 1.74 2jzwA17 LYS 41 HE2 0.04 0.04 0.00 -0.04 2.99 3.03 2jzwA17 LYS 41 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.97 2jzwA17 GLU 42 H -0.04 0.10 0.20 -0.55 8.60 8.32 2jzwA17 GLU 42 HA -0.20 -0.01 0.73 -0.75 4.29 4.07 2jzwA17 GLU 42 HB2 -0.05 -0.07 0.21 -0.04 2.09 2.13 2jzwA17 GLU 42 HB3 -0.04 0.06 0.16 -0.04 1.99 2.12 2jzwA17 GLU 42 HG2 -0.01 0.04 0.05 -0.04 2.34 2.37 2jzwA17 GLU 42 HG3 -0.01 0.03 0.12 -0.04 2.34 2.44 2jzwA17 GLY 43 H -0.07 0.16 0.15 -0.55 8.43 8.13 2jzwA17 GLY 43 HA2 -0.01 0.03 0.34 -0.51 4.01 3.86 2jzwA17 GLY 43 HA3 0.03 0.11 0.46 -0.51 4.01 4.09 2jzwA17 HIS 44 H -0.26 0.16 -0.41 -0.55 8.41 7.35 2jzwA17 HIS 44 HA -0.07 0.09 0.44 -0.75 4.63 4.33 2jzwA17 HIS 44 HB2 -0.06 -0.09 0.09 -0.04 3.26 3.16 2jzwA17 HIS 44 HB3 -0.04 0.17 -0.20 -0.04 3.20 3.08 2jzwA17 HIS 44 HD2 -0.07 0.10 -0.27 -0.04 6.97 6.69 2jzwA17 HIS 44 HE1 -0.01 -0.05 -0.12 -0.04 7.75 7.52 2jzwA17 GLN 45 H 0.01 0.13 0.14 -0.55 8.47 8.21 2jzwA17 GLN 45 HA -0.30 0.25 0.70 -0.75 4.36 4.25 2jzwA17 GLN 45 HB2 -0.16 -0.06 0.10 -0.04 2.15 1.98 2jzwA17 GLN 45 HB3 -0.37 -0.09 0.13 -0.04 2.02 1.65 2jzwA17 GLN 45 HG2 -0.33 0.16 -0.06 -0.04 2.40 2.13 2jzwA17 GLN 45 HG3 -0.17 -0.02 -0.16 -0.04 2.39 2.01 2jzwA17 GLN 45 HE21 -0.38 -0.11 0.04 -0.04 6.97 6.48 2jzwA17 GLN 45 HE22 -0.20 0.06 0.01 -0.04 7.69 7.52 2jzwA17 MET 46 H -0.38 0.18 0.21 -0.55 8.47 7.93 2jzwA17 MET 46 HA -0.03 0.08 0.46 -0.75 4.52 4.28 2jzwA17 MET 46 HB2 -0.08 -0.25 0.26 -0.04 2.15 2.03 2jzwA17 MET 46 HB3 -0.34 0.00 0.20 -0.04 2.03 1.85 2jzwA17 MET 46 HG2 -0.11 0.01 -0.21 -0.04 2.63 2.28 2jzwA17 MET 46 HG3 -0.00 0.11 0.17 -0.04 2.56 2.80 2jzwA17 MET 46 HE3 -0.64 -0.02 -0.01 -0.04 2.10 1.39 2jzwA17 LYS 47 H -0.23 -0.02 -0.20 -0.55 8.42 7.41 2jzwA17 LYS 47 HA -0.09 0.09 0.37 -0.75 4.32 3.93 2jzwA17 LYS 47 HB2 -0.12 -0.08 0.04 -0.04 1.87 1.67 2jzwA17 LYS 47 HB3 -0.09 0.09 0.01 -0.04 1.79 1.76 2jzwA17 LYS 47 HG2 -0.19 0.01 0.04 -0.04 1.46 1.28 2jzwA17 LYS 47 HG3 -0.28 -0.11 0.07 -0.04 1.46 1.09 2jzwA17 LYS 47 HD2 -0.18 0.00 0.02 -0.04 1.69 1.49 2jzwA17 LYS 47 HD3 -0.13 0.03 0.01 -0.04 1.68 1.55 2jzwA17 LYS 47 HE2 -0.06 0.03 0.00 -0.04 2.99 2.92 2jzwA17 LYS 47 HE3 -0.07 0.04 0.00 -0.04 2.99 2.92 2jzwA17 ASP 48 H -0.06 -0.10 -0.22 -0.55 8.40 7.47 2jzwA17 ASP 48 HA -0.04 0.06 0.38 -0.75 4.63 4.28 2jzwA17 ASP 48 HB2 0.06 0.01 0.20 -0.04 2.71 2.94 2jzwA17 ASP 48 HB3 -0.02 0.06 -0.01 -0.04 2.70 2.69 2jzwA17 CYS 49 H 0.05 0.42 -0.04 -0.55 8.50 8.39 2jzwA17 CYS 49 HA -0.18 -0.07 0.23 -0.75 4.58 3.81 2jzwA17 CYS 49 HB2 0.18 0.04 -0.00 -0.04 2.97 3.14 2jzwA17 CYS 49 HB3 0.03 0.20 -0.01 -0.04 2.97 3.15 2jzwA17 THR 50 H -0.08 0.03 0.04 -0.55 8.28 7.72 2jzwA17 THR 50 HA -0.01 0.06 0.32 -0.75 4.39 4.00 2jzwA17 THR 50 HB -0.03 0.23 -0.05 -0.04 4.32 4.43 2jzwA17 THR 50 HG23 -0.06 -0.01 -0.04 -0.04 1.22 1.07 2jzwA17 GLU 51 H -0.00 0.10 -0.04 -0.55 8.60 8.12 2jzwA17 GLU 51 HA -0.01 0.18 0.63 -0.75 4.29 4.35 2jzwA17 GLU 51 HB2 0.04 -0.07 0.18 -0.04 2.09 2.20 2jzwA17 GLU 51 HB3 0.03 0.10 0.08 -0.04 1.99 2.16 2jzwA17 GLU 51 HG2 -0.07 -0.16 -0.04 -0.04 2.34 2.02 2jzwA17 GLU 51 HG3 0.04 0.02 0.00 -0.04 2.34 2.36 2jzwA17 ARG 52 H 0.04 0.12 0.01 -0.55 8.46 8.08 2jzwA17 ARG 52 HA 0.02 0.16 0.74 -0.75 4.34 4.51 2jzwA17 ARG 52 HB2 0.04 0.00 0.16 -0.04 1.90 2.06 2jzwA17 ARG 52 HB3 0.03 0.03 0.10 -0.04 1.80 1.93 2jzwA17 ARG 52 HG2 0.02 0.06 -0.04 -0.04 1.67 1.68 2jzwA17 ARG 52 HG3 0.03 -0.09 -0.17 -0.04 1.67 1.39 2jzwA17 ARG 52 HD2 0.03 0.03 0.03 -0.04 3.22 3.27 2jzwA17 ARG 52 HD3 0.03 0.01 0.01 -0.04 3.22 3.23 2jzwA17 GLN 53 H 0.02 0.21 -0.33 -0.55 8.47 7.83 2jzwA17 GLN 53 HA 0.02 0.07 0.18 -0.75 4.36 3.88 2jzwA17 GLN 53 HB2 0.05 0.23 -0.20 -0.04 2.15 2.18 2jzwA17 GLN 53 HB3 0.04 -0.19 0.05 -0.04 2.02 1.88 2jzwA17 GLN 53 HG2 0.02 0.03 -0.03 -0.04 2.40 2.38 2jzwA17 GLN 53 HG3 0.03 -0.02 -0.21 -0.04 2.39 2.14 2jzwA17 GLN 53 HE21 0.03 0.04 -0.18 -0.04 6.97 6.83 2jzwA17 GLN 53 HE22 0.03 0.02 -0.08 -0.04 7.69 7.62 2jzwA17 ALA 54 H 0.04 0.01 0.06 -0.55 8.40 7.96 2jzwA17 ALA 54 HA 0.03 0.14 0.79 -0.75 4.34 4.55 2jzwA17 ALA 54 HB3 0.00 0.03 0.04 -0.04 1.41 1.44 2jzwA17 ASN 55 H 0.06 0.08 0.06 -0.55 8.53 8.18 2jzwA17 ASN 55 HA 0.24 0.10 0.29 -0.75 4.76 4.63 2jzwA17 ASN 55 HB2 0.10 0.01 0.08 -0.04 2.88 3.03 2jzwA17 ASN 55 HB3 0.08 0.01 0.09 -0.04 2.79 2.92 2jzwA17 ASN 55 HD21 0.24 -0.04 0.03 -0.04 7.03 7.23 2jzwA17 ASN 55 HD22 0.15 0.02 0.04 -0.04 7.74 7.90