============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 6 0.900 -4.668 4.389 10.440 -99.200 -91.000 PHE 7 1.000 -2.393 9.101 1.514 -99.200 -91.000 TYR 15 0.840 -0.632 6.992 -7.937 -99.200 -91.000 TRP 22 1.040 -5.802 -0.862 -0.167 -99.200 -91.000 TRP6 22 1.020 -5.320 -1.351 2.132 -99.200 -91.000 TYR 24 0.840 -1.122 2.241 -9.445 -99.200 -91.000 TYR 28 0.840 -8.071 -3.794 -6.963 -99.200 -91.000 PHE 43 1.000 -1.607 3.767 2.799 -99.200 -91.000 PHE 56 1.000 2.574 -12.613 3.995 -99.200 -91.000 TRP 63 1.040 5.875 -9.810 3.238 -99.200 -91.000 TRP6 63 1.020 4.497 -9.615 5.182 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jmsA1 THR 1 HA -0.04 -0.05 0.13 -0.75 4.39 3.68 2jmsA1 THR 1 HB -0.15 0.05 -0.03 -0.04 4.32 4.15 2jmsA1 THR 1 HG23 -0.44 -0.02 -0.29 -0.04 1.22 0.43 2jmsA1 ASP 2 H -0.02 0.11 0.10 -0.55 8.40 8.05 2jmsA1 ASP 2 HA -0.18 0.29 0.85 -0.75 4.63 4.83 2jmsA1 ASP 2 HB2 -0.04 0.03 0.03 -0.04 2.71 2.69 2jmsA1 ASP 2 HB3 -0.05 -0.21 0.00 -0.04 2.70 2.40 2jmsA1 PRO 3 HA 0.03 0.15 0.41 -0.51 4.44 4.52 2jmsA1 PRO 3 HB2 0.01 0.01 0.03 -0.04 2.28 2.29 2jmsA1 PRO 3 HB3 -0.30 0.06 0.06 -0.04 2.02 1.80 2jmsA1 PRO 3 HG2 -0.58 -0.02 -0.06 -0.04 2.03 1.33 2jmsA1 PRO 3 HG3 -1.97 0.08 -0.00 -0.04 2.03 0.10 2jmsA1 PRO 3 HD2 -0.53 0.07 0.18 -0.04 3.68 3.37 2jmsA1 PRO 3 HD3 -1.03 0.25 0.15 -0.04 3.65 2.98 2jmsA1 GLU 4 H -0.09 0.06 -0.48 -0.55 8.60 7.55 2jmsA1 GLU 4 HA 0.00 0.05 0.35 -0.75 4.29 3.93 2jmsA1 GLU 4 HB2 -0.07 0.00 0.05 -0.04 2.09 2.03 2jmsA1 GLU 4 HB3 -0.01 -0.04 0.04 -0.04 1.99 1.93 2jmsA1 GLU 4 HG2 0.00 0.04 -0.25 -0.04 2.34 2.09 2jmsA1 GLU 4 HG3 -0.01 -0.01 0.00 -0.04 2.34 2.28 2jmsA1 GLU 5 H 0.10 0.16 -0.16 -0.55 8.60 8.15 2jmsA1 GLU 5 HA -0.01 0.18 0.62 -0.75 4.29 4.33 2jmsA1 GLU 5 HB2 0.01 0.00 0.05 -0.04 2.09 2.12 2jmsA1 GLU 5 HB3 -0.11 0.02 0.16 -0.04 1.99 2.02 2jmsA1 GLU 5 HG2 -0.01 0.06 -0.11 -0.04 2.34 2.24 2jmsA1 GLU 5 HG3 0.01 -0.07 -0.07 -0.04 2.34 2.17 2jmsA1 HIS 6 H 0.19 0.30 -0.75 -0.55 8.41 7.61 2jmsA1 HIS 6 HA 0.14 0.12 0.75 -0.75 4.63 4.90 2jmsA1 HIS 6 HB2 0.12 0.05 0.07 -0.04 3.26 3.47 2jmsA1 HIS 6 HB3 0.19 -0.14 -0.03 -0.04 3.20 3.18 2jmsA1 HIS 6 HD2 0.08 -0.12 -0.03 -0.04 6.97 6.85 2jmsA1 HIS 6 HE1 0.02 -0.01 -0.06 -0.04 7.75 7.65 2jmsA1 PHE 7 H 0.22 0.36 0.11 -0.55 8.34 8.48 2jmsA1 PHE 7 HA -0.00 0.17 0.47 -0.75 4.62 4.50 2jmsA1 PHE 7 HB2 0.01 -0.01 -0.05 -0.04 3.15 3.06 2jmsA1 PHE 7 HB3 -0.03 -0.00 0.03 -0.04 3.06 3.02 2jmsA1 PHE 7 HD2 -0.12 0.02 0.03 -0.04 7.28 7.17 2jmsA1 PHE 7 HE2 -0.12 -0.12 -0.19 -0.04 7.38 6.91 2jmsA1 PHE 7 HZ -0.09 0.01 -0.04 -0.04 7.32 7.17 2jmsA1 ASP 8 H 0.26 0.52 -0.05 -0.55 8.40 8.59 2jmsA1 ASP 8 HA 0.11 0.12 0.08 -0.75 4.63 4.18 2jmsA1 ASP 8 HB2 0.15 -0.17 -0.00 -0.04 2.71 2.64 2jmsA1 ASP 8 HB3 0.11 -0.00 0.07 -0.04 2.70 2.83 2jmsA1 PRO 9 HA 0.09 0.19 0.69 -0.51 4.44 4.90 2jmsA1 PRO 9 HB2 0.02 0.08 0.02 -0.04 2.28 2.36 2jmsA1 PRO 9 HB3 0.17 -0.00 0.18 -0.04 2.02 2.32 2jmsA1 PRO 9 HG2 -0.10 0.02 0.06 -0.04 2.03 1.96 2jmsA1 PRO 9 HG3 -0.26 0.02 0.06 -0.04 2.03 1.80 2jmsA1 PRO 9 HD2 -0.02 0.08 0.08 -0.04 3.68 3.78 2jmsA1 PRO 9 HD3 0.11 0.02 0.02 -0.04 3.65 3.75 2jmsA1 ASN 10 H 0.05 0.61 0.32 -0.55 8.53 8.96 2jmsA1 ASN 10 HA 0.02 0.11 0.71 -0.75 4.76 4.85 2jmsA1 ASN 10 HB2 0.02 -0.10 0.17 -0.04 2.88 2.92 2jmsA1 ASN 10 HB3 0.03 0.08 0.13 -0.04 2.79 2.99 2jmsA1 ASN 10 HD21 0.03 0.09 0.04 -0.04 7.03 7.15 2jmsA1 ASN 10 HD22 0.03 -0.05 -0.02 -0.04 7.74 7.65 2jmsA1 THR 11 H 0.01 0.14 0.11 -0.55 8.28 7.99 2jmsA1 THR 11 HA -0.00 0.14 0.29 -0.75 4.39 4.06 2jmsA1 THR 11 HB -0.00 0.01 0.11 -0.04 4.32 4.39 2jmsA1 THR 11 HG23 0.00 -0.01 0.07 -0.04 1.22 1.24 2jmsA1 ASN 12 H 0.02 0.23 -0.71 -0.55 8.53 7.52 2jmsA1 ASN 12 HA 0.00 0.15 0.49 -0.75 4.76 4.65 2jmsA1 ASN 12 HB2 0.01 -0.03 -0.14 -0.04 2.88 2.68 2jmsA1 ASN 12 HB3 0.02 -0.02 -0.05 -0.04 2.79 2.70 2jmsA1 ASN 12 HD21 0.03 -0.01 -0.01 -0.04 7.03 7.00 2jmsA1 ASN 12 HD22 0.02 -0.02 0.03 -0.04 7.74 7.73 2jmsA1 CYS 13 H 0.02 0.42 0.15 -0.55 8.50 8.54 2jmsA1 CYS 13 HA 0.05 0.02 0.60 -0.75 4.58 4.49 2jmsA1 CYS 13 HB2 0.06 0.16 0.05 -0.04 2.97 3.21 2jmsA1 CYS 13 HB3 0.04 0.09 0.02 -0.04 2.97 3.08 2jmsA1 ASP 14 H 0.04 0.01 0.11 -0.55 8.40 8.01 2jmsA1 ASP 14 HA -0.09 0.19 0.72 -0.75 4.63 4.69 2jmsA1 ASP 14 HB2 -0.11 0.13 -0.20 -0.04 2.71 2.49 2jmsA1 ASP 14 HB3 -0.27 -0.13 0.11 -0.04 2.70 2.37 2jmsA1 TYR 15 H -0.02 0.05 0.16 -0.55 8.29 7.94 2jmsA1 TYR 15 HA -0.01 0.06 0.41 -0.75 4.56 4.26 2jmsA1 TYR 15 HB2 -0.00 0.02 0.14 -0.04 3.06 3.17 2jmsA1 TYR 15 HB3 0.02 -0.10 -0.01 -0.04 2.98 2.85 2jmsA1 TYR 15 HD2 -0.10 -0.01 0.02 -0.04 7.15 7.02 2jmsA1 TYR 15 HE2 -0.27 0.04 -0.03 -0.04 6.85 6.55 2jmsA1 THR 16 H 0.11 0.16 0.09 -0.55 8.28 8.09 2jmsA1 THR 16 HA 0.02 0.22 0.81 -0.75 4.39 4.68 2jmsA1 THR 16 HB -0.23 0.00 0.14 -0.04 4.32 4.19 2jmsA1 THR 16 HG23 -0.14 0.07 -0.19 -0.04 1.22 0.93 2jmsA1 ASN 17 H 0.33 0.31 -0.24 -0.55 8.53 8.38 2jmsA1 ASN 17 HA 0.18 0.22 0.53 -0.75 4.76 4.94 2jmsA1 ASN 17 HB2 0.09 -0.25 -0.01 -0.04 2.88 2.67 2jmsA1 ASN 17 HB3 0.09 0.02 0.11 -0.04 2.79 2.98 2jmsA1 ASN 17 HD21 0.22 -0.12 -0.03 -0.04 7.03 7.06 2jmsA1 ASN 17 HD22 0.19 0.11 -0.06 -0.04 7.74 7.93 2jmsA1 SER 18 H 0.17 0.20 0.07 -0.55 8.46 8.36 2jmsA1 SER 18 HA -0.16 0.18 0.42 -0.75 4.49 4.18 2jmsA1 SER 18 HB2 -0.01 0.03 -0.08 -0.04 3.95 3.85 2jmsA1 SER 18 HB3 0.10 0.20 0.07 -0.04 3.93 4.26 2jmsA1 GLN 19 H 0.03 0.10 -0.05 -0.55 8.47 8.00 2jmsA1 GLN 19 HA -0.00 0.12 0.25 -0.75 4.36 3.97 2jmsA1 GLN 19 HB2 -0.02 0.04 0.08 -0.04 2.15 2.21 2jmsA1 GLN 19 HB3 0.03 -0.06 0.09 -0.04 2.02 2.03 2jmsA1 GLN 19 HG2 0.01 0.04 -0.04 -0.04 2.40 2.37 2jmsA1 GLN 19 HG3 0.03 0.01 -0.21 -0.04 2.39 2.17 2jmsA1 GLN 19 HE21 -0.05 -0.05 -0.02 -0.04 6.97 6.81 2jmsA1 GLN 19 HE22 -0.15 0.06 -0.03 -0.04 7.69 7.53 2jmsA1 ASP 20 H 0.04 0.08 -0.13 -0.55 8.40 7.83 2jmsA1 ASP 20 HA 0.05 0.07 0.35 -0.75 4.63 4.34 2jmsA1 ASP 20 HB2 -0.08 -0.05 0.08 -0.04 2.71 2.61 2jmsA1 ASP 20 HB3 -0.69 0.06 -0.06 -0.04 2.70 1.97 2jmsA1 ALA 21 H -0.03 0.32 -0.19 -0.55 8.40 7.96 2jmsA1 ALA 21 HA -0.11 -0.01 0.44 -0.75 4.34 3.91 2jmsA1 ALA 21 HB3 -0.03 0.04 0.11 -0.04 1.41 1.48 2jmsA1 TRP 22 H 0.32 0.59 -0.12 -0.55 7.97 8.21 2jmsA1 TRP 22 HA 0.16 -0.01 0.27 -0.75 4.62 4.29 2jmsA1 TRP 22 HB2 0.14 0.01 0.09 -0.04 3.23 3.43 2jmsA1 TRP 22 HB3 0.01 0.08 0.15 -0.04 3.23 3.43 2jmsA1 TRP 22 HD1 -0.14 0.01 -0.20 -0.04 7.22 6.85 2jmsA1 TRP 22 HE1 -0.12 0.02 -0.06 -0.04 10.20 10.00 2jmsA1 TRP 22 HE3 -0.50 0.01 -0.04 -0.04 7.59 7.02 2jmsA1 TRP 22 HZ2 -0.07 0.04 -0.06 -0.04 7.44 7.31 2jmsA1 TRP 22 HZ3 -0.36 0.03 -0.12 -0.04 7.13 6.64 2jmsA1 TRP 22 HH2 -0.12 0.08 -0.29 -0.04 7.19 6.81 2jmsA1 ASP 23 H 0.28 0.73 -0.10 -0.55 8.40 8.76 2jmsA1 ASP 23 HA 0.09 0.02 0.26 -0.75 4.63 4.25 2jmsA1 ASP 23 HB2 0.26 0.07 0.15 -0.04 2.71 3.15 2jmsA1 ASP 23 HB3 0.31 -0.06 -0.07 -0.04 2.70 2.84 2jmsA1 TYR 24 H 0.35 0.59 -0.08 -0.55 8.29 8.60 2jmsA1 TYR 24 HA 0.03 0.05 0.39 -0.75 4.56 4.27 2jmsA1 TYR 24 HB2 -0.04 0.16 0.18 -0.04 3.06 3.32 2jmsA1 TYR 24 HB3 0.03 -0.05 0.00 -0.04 2.98 2.92 2jmsA1 TYR 24 HD2 -0.01 0.03 0.03 -0.04 7.15 7.16 2jmsA1 TYR 24 HE2 0.02 -0.02 -0.03 -0.04 6.85 6.79 2jmsA1 CYS 25 H 0.14 0.67 -0.10 -0.55 8.50 8.66 2jmsA1 CYS 25 HA 0.06 -0.09 0.37 -0.75 4.58 4.17 2jmsA1 CYS 25 HB2 -0.08 0.16 0.06 -0.04 2.97 3.07 2jmsA1 CYS 25 HB3 -0.05 -0.10 -0.10 -0.04 2.97 2.69 2jmsA1 THR 26 H -0.13 0.57 -0.36 -0.55 8.28 7.81 2jmsA1 THR 26 HA -0.19 0.05 0.33 -0.75 4.39 3.83 2jmsA1 THR 26 HB -0.34 0.14 0.02 -0.04 4.32 4.10 2jmsA1 THR 26 HG23 -1.22 0.03 -0.10 -0.04 1.22 -0.12 2jmsA1 ASN 27 H -0.00 0.43 -0.43 -0.55 8.53 7.98 2jmsA1 ASN 27 HA -0.01 0.01 0.26 -0.75 4.76 4.26 2jmsA1 ASN 27 HB2 -0.01 -0.03 -0.02 -0.04 2.88 2.78 2jmsA1 ASN 27 HB3 -0.02 0.06 0.01 -0.04 2.79 2.81 2jmsA1 ASN 27 HD21 -0.04 0.10 0.01 -0.04 7.03 7.06 2jmsA1 ASN 27 HD22 -0.04 -0.03 -0.02 -0.04 7.74 7.61 2jmsA1 TYR 28 H 0.12 0.45 -0.46 -0.55 8.29 7.84 2jmsA1 TYR 28 HA -0.03 0.07 0.38 -0.75 4.56 4.22 2jmsA1 TYR 28 HB2 0.00 0.09 0.06 -0.04 3.06 3.16 2jmsA1 TYR 28 HB3 0.01 -0.11 -0.00 -0.04 2.98 2.83 2jmsA1 TYR 28 HD2 0.04 0.01 -0.07 -0.04 7.15 7.09 2jmsA1 TYR 28 HE2 0.05 -0.01 -0.02 -0.04 6.85 6.82 2jmsA1 ILE 29 H -0.04 0.18 -0.49 -0.55 8.25 7.36 2jmsA1 ILE 29 HA -0.19 0.14 0.71 -0.75 4.18 4.09 2jmsA1 ILE 29 HB -0.70 -0.06 -0.06 -0.04 1.89 1.03 2jmsA1 ILE 29 HG12 0.19 -0.10 -0.50 -0.04 1.49 1.04 2jmsA1 ILE 29 HG13 0.06 -0.04 -0.14 -0.04 1.21 1.04 2jmsA1 ILE 29 HG23 -0.53 0.01 -0.11 -0.04 0.93 0.26 2jmsA1 ILE 29 HD13 -0.02 0.04 -0.09 -0.04 0.88 0.77 2jmsA1 VAL 30 H -0.14 0.18 0.02 -0.55 8.24 7.76 2jmsA1 VAL 30 HA -0.07 -0.03 0.40 -0.75 4.13 3.67 2jmsA1 VAL 30 HB -0.05 -0.01 0.03 -0.04 2.12 2.05 2jmsA1 VAL 30 HG13 -0.06 0.03 0.05 -0.04 0.97 0.95 2jmsA1 VAL 30 HG23 -0.07 0.02 0.09 -0.04 0.95 0.95 2jmsA1 ASN 31 H -0.03 -0.01 0.31 -0.55 8.53 8.25 2jmsA1 ASN 31 HA 0.03 0.20 0.79 -0.75 4.76 5.01 2jmsA1 ASN 31 HB2 0.24 -0.01 0.10 -0.04 2.88 3.17 2jmsA1 ASN 31 HB3 -0.17 0.18 -0.28 -0.04 2.79 2.49 2jmsA1 ASN 31 HD21 -0.12 0.59 0.19 -0.04 7.03 7.64 2jmsA1 ASN 31 HD22 0.09 0.39 0.15 -0.04 7.74 8.33 2jmsA1 SER 32 H 0.02 0.01 0.21 -0.55 8.46 8.15 2jmsA1 SER 32 HA 0.03 0.02 0.34 -0.75 4.49 4.13 2jmsA1 SER 32 HB2 0.04 0.13 -0.24 -0.04 3.95 3.84 2jmsA1 SER 32 HB3 0.03 0.03 0.18 -0.04 3.93 4.13 2jmsA1 SER 33 H 0.08 0.01 -0.48 -0.55 8.46 7.53 2jmsA1 SER 33 HA 0.06 0.19 0.81 -0.75 4.49 4.79 2jmsA1 SER 33 HB2 0.13 -0.03 -0.06 -0.04 3.95 3.94 2jmsA1 SER 33 HB3 0.08 -0.01 0.09 -0.04 3.93 4.05 2jmsA1 CYS 34 H 0.06 -0.12 0.02 -0.55 8.50 7.92 2jmsA1 CYS 34 HA 0.07 0.05 0.35 -0.75 4.58 4.29 2jmsA1 CYS 34 HB2 0.03 0.20 0.23 -0.04 2.97 3.39 2jmsA1 CYS 34 HB3 0.05 0.03 0.19 -0.04 2.97 3.20 2jmsA1 GLY 35 H 0.04 0.44 0.30 -0.55 8.43 8.66 2jmsA1 GLY 35 HA2 0.14 0.02 0.39 -0.51 4.01 4.05 2jmsA1 GLY 35 HA3 0.10 0.24 0.83 -0.51 4.01 4.67 2jmsA1 GLU 36 H 0.08 0.71 0.17 -0.55 8.60 9.01 2jmsA1 GLU 36 HA -0.02 0.04 0.32 -0.75 4.29 3.87 2jmsA1 GLU 36 HB2 -0.25 0.00 0.08 -0.04 2.09 1.88 2jmsA1 GLU 36 HB3 -0.29 0.01 0.15 -0.04 1.99 1.82 2jmsA1 GLU 36 HG2 -0.16 0.06 0.07 -0.04 2.34 2.28 2jmsA1 GLU 36 HG3 -0.16 0.01 -0.18 -0.04 2.34 1.96 2jmsA1 ILE 37 H -0.01 0.19 -0.27 -0.55 8.25 7.61 2jmsA1 ILE 37 HA -0.01 0.04 0.34 -0.75 4.18 3.79 2jmsA1 ILE 37 HB 0.02 0.13 -0.00 -0.04 1.89 2.00 2jmsA1 ILE 37 HG12 -0.02 -0.01 -0.00 -0.04 1.49 1.42 2jmsA1 ILE 37 HG13 -0.02 -0.06 0.02 -0.04 1.21 1.11 2jmsA1 ILE 37 HG23 0.02 0.01 -0.13 -0.04 0.93 0.80 2jmsA1 ILE 37 HD13 0.00 0.02 -0.00 -0.04 0.88 0.86 2jmsA1 CYS 38 H 0.04 0.31 -0.33 -0.55 8.50 7.97 2jmsA1 CYS 38 HA 0.08 0.04 0.27 -0.75 4.58 4.22 2jmsA1 CYS 38 HB2 0.07 0.25 0.09 -0.04 2.97 3.34 2jmsA1 CYS 38 HB3 0.07 0.04 0.10 -0.04 2.97 3.13 2jmsA1 CYS 39 H 0.04 0.33 -0.25 -0.55 8.50 8.07 2jmsA1 CYS 39 HA 0.22 -0.01 0.42 -0.75 4.58 4.46 2jmsA1 CYS 39 HB2 -0.02 0.17 0.11 -0.04 2.97 3.19 2jmsA1 CYS 39 HB3 -0.07 -0.09 0.00 -0.04 2.97 2.78 2jmsA1 ASN 40 H 0.03 0.59 -0.10 -0.55 8.53 8.51 2jmsA1 ASN 40 HA 0.06 0.05 0.27 -0.75 4.76 4.39 2jmsA1 ASN 40 HB2 0.00 0.07 0.17 -0.04 2.88 3.08 2jmsA1 ASN 40 HB3 0.02 -0.04 -0.07 -0.04 2.79 2.66 2jmsA1 ASN 40 HD21 -0.05 -0.05 -0.03 -0.04 7.03 6.86 2jmsA1 ASN 40 HD22 -0.02 0.00 -0.03 -0.04 7.74 7.65 2jmsA1 ASP 41 H 0.08 0.54 -0.23 -0.55 8.40 8.24 2jmsA1 ASP 41 HA 0.05 0.01 0.54 -0.75 4.63 4.48 2jmsA1 ASP 41 HB2 0.06 0.13 0.07 -0.04 2.71 2.92 2jmsA1 ASP 41 HB3 0.06 -0.06 -0.11 -0.04 2.70 2.55 2jmsA1 CYS 42 H 0.13 0.52 -0.03 -0.55 8.50 8.58 2jmsA1 CYS 42 HA 0.04 0.01 0.76 -0.75 4.58 4.64 2jmsA1 CYS 42 HB2 -0.07 0.08 0.04 -0.04 2.97 2.98 2jmsA1 CYS 42 HB3 -0.34 -0.08 0.12 -0.04 2.97 2.63 2jmsA1 PHE 43 H 0.23 0.55 -0.06 -0.55 8.34 8.51 2jmsA1 PHE 43 HA 0.10 -0.16 0.70 -0.75 4.62 4.51 2jmsA1 PHE 43 HB2 0.03 0.16 -0.07 -0.04 3.15 3.23 2jmsA1 PHE 43 HB3 0.06 -0.17 -0.12 -0.04 3.06 2.79 2jmsA1 PHE 43 HD2 0.01 0.05 -0.08 -0.04 7.28 7.22 2jmsA1 PHE 43 HE2 -0.06 0.09 -0.01 -0.04 7.38 7.35 2jmsA1 PHE 43 HZ 0.02 -0.01 0.04 -0.04 7.32 7.34 2jmsA1 ASP 44 H 0.26 0.02 -0.03 -0.55 8.40 8.11 2jmsA1 ASP 44 HA 0.11 0.23 0.57 -0.75 4.63 4.78 2jmsA1 ASP 44 HB2 0.17 -0.14 -0.01 -0.04 2.71 2.69 2jmsA1 ASP 44 HB3 0.10 -0.12 0.18 -0.04 2.70 2.81 2jmsA1 GLU 45 H 0.06 0.17 0.14 -0.55 8.60 8.41 2jmsA1 GLU 45 HA -0.00 0.12 0.28 -0.75 4.29 3.94 2jmsA1 GLU 45 HB2 0.02 -0.04 0.12 -0.04 2.09 2.14 2jmsA1 GLU 45 HB3 -0.01 0.05 -0.02 -0.04 1.99 1.97 2jmsA1 GLU 45 HG2 -0.02 0.04 0.04 -0.04 2.34 2.35 2jmsA1 GLU 45 HG3 0.01 0.01 0.09 -0.04 2.34 2.41 2jmsA1 THR 46 H 0.04 0.07 -0.16 -0.55 8.28 7.69 2jmsA1 THR 46 HA -0.05 0.12 0.32 -0.75 4.39 4.03 2jmsA1 THR 46 HB 0.08 -0.06 0.05 -0.04 4.32 4.35 2jmsA1 THR 46 HG23 -0.15 0.03 -0.11 -0.04 1.22 0.95 2jmsA1 GLY 47 H -0.00 0.04 -0.26 -0.55 8.43 7.67 2jmsA1 GLY 47 HA2 -0.25 0.09 0.24 -0.51 4.01 3.58 2jmsA1 GLY 47 HA3 -0.01 0.07 0.14 -0.51 4.01 3.69 2jmsA1 THR 48 H -0.01 0.46 -0.39 -0.55 8.28 7.79 2jmsA1 THR 48 HA -0.15 -0.07 0.22 -0.75 4.39 3.65 2jmsA1 THR 48 HB -0.01 0.01 0.06 -0.04 4.32 4.34 2jmsA1 THR 48 HG23 -0.07 -0.02 -0.15 -0.04 1.22 0.93 2jmsA1 GLY 49 H -0.06 0.58 -0.24 -0.55 8.43 8.17 2jmsA1 GLY 49 HA2 -0.03 -0.05 0.21 -0.51 4.01 3.62 2jmsA1 GLY 49 HA3 -0.03 0.08 0.32 -0.51 4.01 3.87 2jmsA1 ALA 50 H -0.03 0.40 -0.36 -0.55 8.40 7.87 2jmsA1 ALA 50 HA 0.07 0.03 0.53 -0.75 4.34 4.22 2jmsA1 ALA 50 HB3 0.18 0.06 0.04 -0.04 1.41 1.64 2jmsA1 CYS 51 H -0.10 0.44 -0.06 -0.55 8.50 8.23 2jmsA1 CYS 51 HA -1.48 0.03 0.32 -0.75 4.58 2.70 2jmsA1 CYS 51 HB2 -0.45 0.02 -0.02 -0.04 2.97 2.48 2jmsA1 CYS 51 HB3 -0.34 0.04 0.04 -0.04 2.97 2.67 2jmsA1 ARG 52 H -0.10 0.82 -0.20 -0.55 8.46 8.43 2jmsA1 ARG 52 HA 0.10 -0.05 0.31 -0.75 4.34 3.96 2jmsA1 ARG 52 HB2 0.12 0.21 0.06 -0.04 1.90 2.25 2jmsA1 ARG 52 HB3 0.52 -0.09 -0.00 -0.04 1.80 2.19 2jmsA1 ARG 52 HG2 -0.01 -0.12 0.01 -0.04 1.67 1.50 2jmsA1 ARG 52 HG3 -0.05 0.18 -0.09 -0.04 1.67 1.67 2jmsA1 ARG 52 HD2 -0.20 -0.02 -0.06 -0.04 3.22 2.89 2jmsA1 ARG 52 HD3 -0.16 0.05 -0.09 -0.04 3.22 2.98 2jmsA1 ALA 53 H 0.05 0.43 -0.18 -0.55 8.40 8.17 2jmsA1 ALA 53 HA 0.13 -0.05 0.37 -0.75 4.34 4.03 2jmsA1 ALA 53 HB3 0.06 0.06 0.11 -0.04 1.41 1.60 2jmsA1 GLN 54 H -0.12 0.41 -0.34 -0.55 8.47 7.87 2jmsA1 GLN 54 HA -0.05 0.07 0.41 -0.75 4.36 4.04 2jmsA1 GLN 54 HB2 -0.12 0.03 0.07 -0.04 2.15 2.09 2jmsA1 GLN 54 HB3 -0.65 0.05 0.07 -0.04 2.02 1.45 2jmsA1 GLN 54 HG2 -0.02 -0.07 0.02 -0.04 2.40 2.29 2jmsA1 GLN 54 HG3 -0.09 0.03 0.16 -0.04 2.39 2.46 2jmsA1 GLN 54 HE21 0.15 -0.03 0.01 -0.04 6.97 7.06 2jmsA1 GLN 54 HE22 0.12 -0.00 0.00 -0.04 7.69 7.77 2jmsA1 ALA 55 H -0.04 0.43 -0.34 -0.55 8.40 7.90 2jmsA1 ALA 55 HA -0.05 0.10 0.92 -0.75 4.34 4.55 2jmsA1 ALA 55 HB3 0.03 -0.01 0.09 -0.04 1.41 1.47 2jmsA1 PHE 56 H 0.16 0.72 0.15 -0.55 8.34 8.81 2jmsA1 PHE 56 HA -0.37 -0.15 0.20 -0.75 4.62 3.55 2jmsA1 PHE 56 HB2 -0.32 -0.02 0.01 -0.04 3.15 2.78 2jmsA1 PHE 56 HB3 -0.34 0.04 0.11 -0.04 3.06 2.83 2jmsA1 PHE 56 HD2 -1.34 -0.07 -0.01 -0.04 7.28 5.82 2jmsA1 PHE 56 HE2 -0.60 -0.02 -0.01 -0.04 7.38 6.71 2jmsA1 PHE 56 HZ -0.35 -0.02 -0.01 -0.04 7.32 6.91 2jmsA1 GLY 57 H -0.08 0.43 -0.17 -0.55 8.43 8.06 2jmsA1 GLY 57 HA2 -0.36 0.20 0.66 -0.51 4.01 4.00 2jmsA1 GLY 57 HA3 -0.35 -0.06 0.28 -0.51 4.01 3.36 2jmsA1 ASN 58 H -0.12 0.21 -0.31 -0.55 8.53 7.76 2jmsA1 ASN 58 HA -0.04 0.06 0.42 -0.75 4.76 4.44 2jmsA1 ASN 58 HB2 -0.01 0.03 0.04 -0.04 2.88 2.89 2jmsA1 ASN 58 HB3 -0.04 0.08 -0.05 -0.04 2.79 2.74 2jmsA1 ASN 58 HD21 -0.01 0.59 0.22 -0.04 7.03 7.79 2jmsA1 ASN 58 HD22 0.10 -0.12 -0.03 -0.04 7.74 7.65 2jmsA1 SER 59 H -0.05 0.22 0.02 -0.55 8.46 8.11 2jmsA1 SER 59 HA -0.04 0.14 0.82 -0.75 4.49 4.65 2jmsA1 SER 59 HB2 0.01 -0.02 -0.08 -0.04 3.95 3.81 2jmsA1 SER 59 HB3 -0.01 0.22 0.18 -0.04 3.93 4.28 2jmsA1 CYS 60 H -0.04 0.15 0.13 -0.55 8.50 8.19 2jmsA1 CYS 60 HA -0.03 -0.05 0.29 -0.75 4.58 4.04 2jmsA1 CYS 60 HB2 -0.00 -0.06 0.08 -0.04 2.97 2.95 2jmsA1 CYS 60 HB3 0.01 0.12 -0.21 -0.04 2.97 2.85 2jmsA1 LEU 61 H -0.03 0.03 0.18 -0.55 8.37 8.00 2jmsA1 LEU 61 HA -0.11 0.18 0.47 -0.75 4.35 4.13 2jmsA1 LEU 61 HB2 -0.04 -0.02 0.17 -0.04 1.64 1.71 2jmsA1 LEU 61 HB3 -0.03 -0.04 0.06 -0.04 1.64 1.59 2jmsA1 LEU 61 HG -0.04 -0.05 0.03 -0.04 1.64 1.54 2jmsA1 LEU 61 HD13 -0.09 0.00 0.04 -0.04 0.93 0.84 2jmsA1 LEU 61 HD23 -0.07 0.02 0.02 -0.04 0.89 0.82 2jmsA1 ASN 62 H 0.00 0.09 -0.04 -0.55 8.53 8.04 2jmsA1 ASN 62 HA -0.01 0.21 0.80 -0.75 4.76 5.00 2jmsA1 ASN 62 HB2 0.07 -0.02 0.04 -0.04 2.88 2.93 2jmsA1 ASN 62 HB3 0.17 -0.06 -0.00 -0.04 2.79 2.85 2jmsA1 ASN 62 HD21 0.01 -0.05 -0.08 -0.04 7.03 6.87 2jmsA1 ASN 62 HD22 0.00 0.04 -0.09 -0.04 7.74 7.65 2jmsA1 TRP 63 H 0.31 0.21 0.02 -0.55 7.97 7.96 2jmsA1 TRP 63 HA 0.04 0.14 0.53 -0.75 4.62 4.58 2jmsA1 TRP 63 HB2 0.03 -0.17 0.12 -0.04 3.23 3.18 2jmsA1 TRP 63 HB3 0.15 0.10 0.03 -0.04 3.23 3.46 2jmsA1 TRP 63 HD1 0.12 -0.04 0.06 -0.04 7.22 7.32 2jmsA1 TRP 63 HE1 0.06 0.03 0.03 -0.04 10.20 10.27 2jmsA1 TRP 63 HE3 -0.10 -0.02 -0.01 -0.04 7.59 7.42 2jmsA1 TRP 63 HZ2 -0.43 0.01 -0.00 -0.04 7.44 6.98 2jmsA1 TRP 63 HZ3 -0.38 0.02 -0.08 -0.04 7.13 6.64 2jmsA1 TRP 63 HH2 -0.60 0.02 -0.02 -0.04 7.19 6.56