============================================================================= 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 -4.037 4.266 10.401 -99.200 -91.000 PHE 7 1.000 -1.974 10.017 1.462 -99.200 -91.000 TYR 15 0.840 -0.773 7.015 -8.007 -99.200 -91.000 TRP 22 1.040 -5.795 -0.877 -0.272 -99.200 -91.000 TRP6 22 1.020 -5.268 -1.289 2.029 -99.200 -91.000 TYR 24 0.840 -1.669 2.372 -9.286 -99.200 -91.000 TYR 28 0.840 -8.095 -4.396 -6.937 -99.200 -91.000 PHE 43 1.000 -1.676 3.902 2.242 -99.200 -91.000 PHE 56 1.000 2.829 -12.761 3.797 -99.200 -91.000 TRP 63 1.040 5.514 -9.985 3.330 -99.200 -91.000 TRP6 63 1.020 4.325 -9.812 5.394 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jmsA17 THR 1 HA -0.02 -0.06 0.14 -0.75 4.39 3.69 2jmsA17 THR 1 HB -0.15 0.03 -0.07 -0.04 4.32 4.09 2jmsA17 THR 1 HG23 -0.30 0.00 -0.41 -0.04 1.22 0.47 2jmsA17 ASP 2 H 0.01 0.14 0.09 -0.55 8.40 8.10 2jmsA17 ASP 2 HA -0.16 0.26 0.74 -0.75 4.63 4.72 2jmsA17 ASP 2 HB2 -0.02 -0.05 0.05 -0.04 2.71 2.66 2jmsA17 ASP 2 HB3 -0.14 -0.14 0.05 -0.04 2.70 2.44 2jmsA17 PRO 3 HA 0.04 0.11 0.40 -0.51 4.44 4.48 2jmsA17 PRO 3 HB2 -0.04 -0.02 -0.07 -0.04 2.28 2.11 2jmsA17 PRO 3 HB3 -0.38 0.09 0.04 -0.04 2.02 1.73 2jmsA17 PRO 3 HG2 -0.62 -0.02 -0.01 -0.04 2.03 1.34 2jmsA17 PRO 3 HG3 -2.15 0.10 0.00 -0.04 2.03 -0.05 2jmsA17 PRO 3 HD2 -0.51 0.11 0.21 -0.04 3.68 3.45 2jmsA17 PRO 3 HD3 -0.93 0.25 0.13 -0.04 3.65 3.06 2jmsA17 GLU 4 H -0.11 0.14 -0.31 -0.55 8.60 7.78 2jmsA17 GLU 4 HA -0.00 0.00 0.27 -0.75 4.29 3.81 2jmsA17 GLU 4 HB2 -0.08 0.00 0.06 -0.04 2.09 2.03 2jmsA17 GLU 4 HB3 -0.01 0.01 -0.03 -0.04 1.99 1.92 2jmsA17 GLU 4 HG2 -0.01 0.04 -0.06 -0.04 2.34 2.27 2jmsA17 GLU 4 HG3 0.00 0.03 -0.01 -0.04 2.34 2.32 2jmsA17 GLU 5 H 0.14 0.21 -0.45 -0.55 8.60 7.96 2jmsA17 GLU 5 HA 0.01 0.21 0.78 -0.75 4.29 4.53 2jmsA17 GLU 5 HB2 -0.05 0.05 0.11 -0.04 2.09 2.16 2jmsA17 GLU 5 HB3 0.02 -0.04 -0.17 -0.04 1.99 1.77 2jmsA17 GLU 5 HG2 0.23 -0.01 -0.03 -0.04 2.34 2.49 2jmsA17 GLU 5 HG3 -0.15 0.02 -0.07 -0.04 2.34 2.09 2jmsA17 HIS 6 H 0.22 0.43 -0.16 -0.55 8.41 8.35 2jmsA17 HIS 6 HA 0.15 0.20 0.81 -0.75 4.63 5.04 2jmsA17 HIS 6 HB2 0.17 0.08 0.07 -0.04 3.26 3.55 2jmsA17 HIS 6 HB3 0.21 -0.22 0.22 -0.04 3.20 3.37 2jmsA17 HIS 6 HD2 0.05 0.01 -0.17 -0.04 6.97 6.81 2jmsA17 HIS 6 HE1 0.05 0.02 -0.03 -0.04 7.75 7.74 2jmsA17 PHE 7 H 0.25 0.18 -0.08 -0.55 8.34 8.14 2jmsA17 PHE 7 HA -0.06 0.15 0.74 -0.75 4.62 4.70 2jmsA17 PHE 7 HB2 0.02 -0.05 0.09 -0.04 3.15 3.17 2jmsA17 PHE 7 HB3 -0.02 0.02 0.16 -0.04 3.06 3.18 2jmsA17 PHE 7 HD2 -0.15 0.09 0.01 -0.04 7.28 7.19 2jmsA17 PHE 7 HE2 -0.11 0.04 -0.10 -0.04 7.38 7.17 2jmsA17 PHE 7 HZ -0.07 0.25 0.14 -0.04 7.32 7.59 2jmsA17 ASP 8 H 0.23 0.22 -0.08 -0.55 8.40 8.22 2jmsA17 ASP 8 HA -0.06 0.17 0.35 -0.75 4.63 4.33 2jmsA17 ASP 8 HB2 0.08 -0.15 -0.14 -0.04 2.71 2.46 2jmsA17 ASP 8 HB3 0.05 0.01 -0.00 -0.04 2.70 2.71 2jmsA17 PRO 9 HA 0.07 0.06 0.54 -0.51 4.44 4.60 2jmsA17 PRO 9 HB2 0.03 0.20 0.01 -0.04 2.28 2.48 2jmsA17 PRO 9 HB3 0.20 -0.03 0.17 -0.04 2.02 2.32 2jmsA17 PRO 9 HG2 -0.16 0.02 0.03 -0.04 2.03 1.88 2jmsA17 PRO 9 HG3 -0.34 0.02 0.01 -0.04 2.03 1.68 2jmsA17 PRO 9 HD2 -0.25 0.09 0.05 -0.04 3.68 3.53 2jmsA17 PRO 9 HD3 -0.44 0.05 -0.16 -0.04 3.65 3.06 2jmsA17 ASN 10 H 0.04 0.63 0.29 -0.55 8.53 8.94 2jmsA17 ASN 10 HA 0.00 0.11 0.71 -0.75 4.76 4.83 2jmsA17 ASN 10 HB2 0.02 -0.10 0.14 -0.04 2.88 2.90 2jmsA17 ASN 10 HB3 0.01 -0.08 0.18 -0.04 2.79 2.86 2jmsA17 ASN 10 HD21 0.02 -0.10 0.06 -0.04 7.03 6.96 2jmsA17 ASN 10 HD22 0.03 0.16 0.08 -0.04 7.74 7.97 2jmsA17 THR 11 H -0.00 0.14 0.12 -0.55 8.28 7.99 2jmsA17 THR 11 HA -0.01 0.16 0.43 -0.75 4.39 4.22 2jmsA17 THR 11 HB -0.01 0.03 0.17 -0.04 4.32 4.47 2jmsA17 THR 11 HG23 -0.02 0.01 0.01 -0.04 1.22 1.18 2jmsA17 ASN 12 H 0.01 0.00 -0.91 -0.55 8.53 7.08 2jmsA17 ASN 12 HA 0.01 0.13 0.74 -0.75 4.76 4.88 2jmsA17 ASN 12 HB2 0.02 -0.01 0.05 -0.04 2.88 2.90 2jmsA17 ASN 12 HB3 0.02 0.00 -0.01 -0.04 2.79 2.77 2jmsA17 ASN 12 HD21 0.02 0.02 -0.02 -0.04 7.03 7.00 2jmsA17 ASN 12 HD22 0.01 -0.01 -0.02 -0.04 7.74 7.67 2jmsA17 CYS 13 H 0.03 0.15 -0.02 -0.55 8.50 8.11 2jmsA17 CYS 13 HA 0.04 -0.01 0.32 -0.75 4.58 4.17 2jmsA17 CYS 13 HB2 0.06 0.12 0.02 -0.04 2.97 3.12 2jmsA17 CYS 13 HB3 0.05 0.19 0.08 -0.04 2.97 3.24 2jmsA17 ASP 14 H 0.02 0.02 0.05 -0.55 8.40 7.94 2jmsA17 ASP 14 HA -0.10 0.18 0.56 -0.75 4.63 4.53 2jmsA17 ASP 14 HB2 -0.40 -0.17 0.11 -0.04 2.71 2.21 2jmsA17 ASP 14 HB3 -0.41 -0.02 0.00 -0.04 2.70 2.23 2jmsA17 TYR 15 H -0.24 0.07 0.14 -0.55 8.29 7.71 2jmsA17 TYR 15 HA -0.03 0.06 0.32 -0.75 4.56 4.15 2jmsA17 TYR 15 HB2 -0.12 -0.01 0.08 -0.04 3.06 2.98 2jmsA17 TYR 15 HB3 -0.10 -0.09 0.08 -0.04 2.98 2.83 2jmsA17 TYR 15 HD2 -0.14 -0.02 0.03 -0.04 7.15 6.98 2jmsA17 TYR 15 HE2 -0.23 0.04 -0.03 -0.04 6.85 6.60 2jmsA17 THR 16 H 0.16 0.11 0.15 -0.55 8.28 8.15 2jmsA17 THR 16 HA 0.47 0.23 0.75 -0.75 4.39 5.08 2jmsA17 THR 16 HB 0.12 0.00 0.20 -0.04 4.32 4.60 2jmsA17 THR 16 HG23 0.06 0.07 -0.09 -0.04 1.22 1.22 2jmsA17 ASN 17 H 0.02 0.15 -0.13 -0.55 8.53 8.02 2jmsA17 ASN 17 HA 0.03 0.20 0.58 -0.75 4.76 4.81 2jmsA17 ASN 17 HB2 -0.00 -0.16 -0.05 -0.04 2.88 2.63 2jmsA17 ASN 17 HB3 0.03 0.11 0.14 -0.04 2.79 3.03 2jmsA17 ASN 17 HD21 0.04 -0.14 0.08 -0.04 7.03 6.97 2jmsA17 ASN 17 HD22 0.10 0.09 -0.03 -0.04 7.74 7.86 2jmsA17 SER 18 H -0.12 0.29 0.07 -0.55 8.46 8.15 2jmsA17 SER 18 HA -0.22 0.12 0.19 -0.75 4.49 3.83 2jmsA17 SER 18 HB2 0.03 -0.03 -0.19 -0.04 3.95 3.72 2jmsA17 SER 18 HB3 0.01 0.18 -0.03 -0.04 3.93 4.06 2jmsA17 GLN 19 H -0.04 0.14 -0.13 -0.55 8.47 7.90 2jmsA17 GLN 19 HA -0.05 0.07 0.20 -0.75 4.36 3.83 2jmsA17 GLN 19 HB2 -0.07 -0.01 0.08 -0.04 2.15 2.12 2jmsA17 GLN 19 HB3 -0.01 0.05 -0.01 -0.04 2.02 2.01 2jmsA17 GLN 19 HG2 -0.18 -0.01 0.03 -0.04 2.40 2.21 2jmsA17 GLN 19 HG3 -0.08 0.05 0.01 -0.04 2.39 2.33 2jmsA17 GLN 19 HE21 0.05 0.04 -0.06 -0.04 6.97 6.95 2jmsA17 GLN 19 HE22 0.02 -0.01 -0.09 -0.04 7.69 7.57 2jmsA17 ASP 20 H -0.02 0.21 -0.30 -0.55 8.40 7.75 2jmsA17 ASP 20 HA -0.01 0.09 0.47 -0.75 4.63 4.42 2jmsA17 ASP 20 HB2 -0.12 0.07 0.17 -0.04 2.71 2.79 2jmsA17 ASP 20 HB3 -0.56 0.02 0.02 -0.04 2.70 2.14 2jmsA17 ALA 21 H -0.10 0.35 0.00 -0.55 8.40 8.11 2jmsA17 ALA 21 HA -0.10 0.02 0.35 -0.75 4.34 3.86 2jmsA17 ALA 21 HB3 -0.07 0.02 0.00 -0.04 1.41 1.32 2jmsA17 TRP 22 H 0.40 0.55 -0.30 -0.55 7.97 8.07 2jmsA17 TRP 22 HA 0.08 0.00 0.34 -0.75 4.62 4.29 2jmsA17 TRP 22 HB2 0.04 0.00 0.02 -0.04 3.23 3.25 2jmsA17 TRP 22 HB3 0.01 0.05 0.11 -0.04 3.23 3.35 2jmsA17 TRP 22 HD1 -0.14 0.04 -0.09 -0.04 7.22 6.99 2jmsA17 TRP 22 HE1 -0.15 0.04 -0.05 -0.04 10.20 10.00 2jmsA17 TRP 22 HE3 -0.68 -0.00 -0.05 -0.04 7.59 6.82 2jmsA17 TRP 22 HZ2 -0.09 0.05 -0.06 -0.04 7.44 7.30 2jmsA17 TRP 22 HZ3 -0.33 0.05 -0.05 -0.04 7.13 6.75 2jmsA17 TRP 22 HH2 -0.12 0.04 -0.29 -0.04 7.19 6.79 2jmsA17 ASP 23 H 0.34 0.63 -0.01 -0.55 8.40 8.81 2jmsA17 ASP 23 HA 0.09 -0.01 0.22 -0.75 4.63 4.17 2jmsA17 ASP 23 HB2 0.27 0.12 0.19 -0.04 2.71 3.24 2jmsA17 ASP 23 HB3 0.29 -0.05 -0.06 -0.04 2.70 2.84 2jmsA17 TYR 24 H 0.36 0.42 -0.42 -0.55 8.29 8.11 2jmsA17 TYR 24 HA 0.03 0.13 0.63 -0.75 4.56 4.60 2jmsA17 TYR 24 HB2 -0.03 0.12 0.14 -0.04 3.06 3.24 2jmsA17 TYR 24 HB3 0.04 -0.05 0.03 -0.04 2.98 2.96 2jmsA17 TYR 24 HD2 -0.01 0.05 0.00 -0.04 7.15 7.15 2jmsA17 TYR 24 HE2 -0.00 -0.01 -0.05 -0.04 6.85 6.76 2jmsA17 CYS 25 H 0.16 0.64 0.06 -0.55 8.50 8.82 2jmsA17 CYS 25 HA 0.06 -0.09 0.35 -0.75 4.58 4.14 2jmsA17 CYS 25 HB2 -0.01 0.12 0.13 -0.04 2.97 3.17 2jmsA17 CYS 25 HB3 -0.03 -0.06 -0.04 -0.04 2.97 2.80 2jmsA17 THR 26 H -0.16 0.60 -0.26 -0.55 8.28 7.90 2jmsA17 THR 26 HA -0.22 0.08 0.22 -0.75 4.39 3.72 2jmsA17 THR 26 HB -0.33 0.19 0.04 -0.04 4.32 4.18 2jmsA17 THR 26 HG23 -1.34 0.04 -0.12 -0.04 1.22 -0.23 2jmsA17 ASN 27 H -0.01 0.40 -0.49 -0.55 8.53 7.88 2jmsA17 ASN 27 HA -0.00 0.08 0.19 -0.75 4.76 4.27 2jmsA17 ASN 27 HB2 0.01 -0.06 -0.14 -0.04 2.88 2.65 2jmsA17 ASN 27 HB3 0.00 0.12 -0.26 -0.04 2.79 2.61 2jmsA17 ASN 27 HD21 -0.01 0.53 0.04 -0.04 7.03 7.54 2jmsA17 ASN 27 HD22 -0.02 -0.12 0.06 -0.04 7.74 7.63 2jmsA17 TYR 28 H 0.10 0.16 -0.41 -0.55 8.29 7.58 2jmsA17 TYR 28 HA -0.03 0.08 0.53 -0.75 4.56 4.38 2jmsA17 TYR 28 HB2 -0.01 0.00 0.07 -0.04 3.06 3.08 2jmsA17 TYR 28 HB3 0.00 -0.00 0.13 -0.04 2.98 3.06 2jmsA17 TYR 28 HD2 0.02 0.01 -0.05 -0.04 7.15 7.08 2jmsA17 TYR 28 HE2 0.03 -0.01 -0.02 -0.04 6.85 6.81 2jmsA17 ILE 29 H 0.01 0.45 -0.17 -0.55 8.25 7.98 2jmsA17 ILE 29 HA -0.19 0.13 0.74 -0.75 4.18 4.11 2jmsA17 ILE 29 HB -0.54 -0.05 -0.18 -0.04 1.89 1.09 2jmsA17 ILE 29 HG12 0.15 -0.07 -0.48 -0.04 1.49 1.06 2jmsA17 ILE 29 HG13 -0.04 -0.05 -0.16 -0.04 1.21 0.92 2jmsA17 ILE 29 HG23 -0.84 -0.01 -0.14 -0.04 0.93 -0.10 2jmsA17 ILE 29 HD13 -0.10 0.04 -0.08 -0.04 0.88 0.70 2jmsA17 VAL 30 H -0.13 0.21 0.03 -0.55 8.24 7.81 2jmsA17 VAL 30 HA -0.05 -0.01 0.49 -0.75 4.13 3.80 2jmsA17 VAL 30 HB -0.04 -0.01 0.06 -0.04 2.12 2.09 2jmsA17 VAL 30 HG13 -0.04 0.04 0.04 -0.04 0.97 0.97 2jmsA17 VAL 30 HG23 -0.07 0.02 0.11 -0.04 0.95 0.97 2jmsA17 ASN 31 H -0.01 0.09 0.38 -0.55 8.53 8.44 2jmsA17 ASN 31 HA 0.03 0.19 0.72 -0.75 4.76 4.95 2jmsA17 ASN 31 HB2 0.18 0.01 0.10 -0.04 2.88 3.13 2jmsA17 ASN 31 HB3 0.02 0.05 -0.17 -0.04 2.79 2.65 2jmsA17 ASN 31 HD21 -0.05 0.53 0.23 -0.04 7.03 7.71 2jmsA17 ASN 31 HD22 0.14 0.06 -0.01 -0.04 7.74 7.89 2jmsA17 SER 32 H 0.02 -0.01 0.21 -0.55 8.46 8.14 2jmsA17 SER 32 HA 0.03 0.04 0.36 -0.75 4.49 4.17 2jmsA17 SER 32 HB2 0.03 0.19 -0.07 -0.04 3.95 4.06 2jmsA17 SER 32 HB3 0.03 0.02 0.18 -0.04 3.93 4.11 2jmsA17 SER 33 H 0.08 0.03 -0.42 -0.55 8.46 7.60 2jmsA17 SER 33 HA 0.05 0.22 0.84 -0.75 4.49 4.84 2jmsA17 SER 33 HB2 0.11 -0.05 -0.03 -0.04 3.95 3.93 2jmsA17 SER 33 HB3 0.07 -0.01 0.08 -0.04 3.93 4.03 2jmsA17 CYS 34 H 0.06 -0.11 -0.05 -0.55 8.50 7.85 2jmsA17 CYS 34 HA 0.05 -0.01 0.30 -0.75 4.58 4.17 2jmsA17 CYS 34 HB2 0.03 0.22 0.05 -0.04 2.97 3.22 2jmsA17 CYS 34 HB3 0.04 0.11 0.17 -0.04 2.97 3.25 2jmsA17 GLY 35 H 0.03 0.48 0.33 -0.55 8.43 8.71 2jmsA17 GLY 35 HA2 0.12 0.12 0.45 -0.51 4.01 4.18 2jmsA17 GLY 35 HA3 0.06 0.22 0.83 -0.51 4.01 4.61 2jmsA17 GLU 36 H -0.04 0.85 0.17 -0.55 8.60 9.03 2jmsA17 GLU 36 HA -0.09 0.05 0.45 -0.75 4.29 3.95 2jmsA17 GLU 36 HB2 -0.28 -0.02 0.05 -0.04 2.09 1.80 2jmsA17 GLU 36 HB3 -0.47 0.04 0.12 -0.04 1.99 1.63 2jmsA17 GLU 36 HG2 -0.27 0.06 0.04 -0.04 2.34 2.13 2jmsA17 GLU 36 HG3 -0.18 -0.00 -0.26 -0.04 2.34 1.86 2jmsA17 ILE 37 H -0.06 0.22 -0.13 -0.55 8.25 7.74 2jmsA17 ILE 37 HA -0.03 0.06 0.22 -0.75 4.18 3.67 2jmsA17 ILE 37 HB -0.00 0.10 0.03 -0.04 1.89 1.97 2jmsA17 ILE 37 HG12 -0.04 0.04 0.01 -0.04 1.49 1.46 2jmsA17 ILE 37 HG13 -0.08 -0.07 0.01 -0.04 1.21 1.03 2jmsA17 ILE 37 HG23 -0.00 0.01 -0.08 -0.04 0.93 0.82 2jmsA17 ILE 37 HD13 -0.03 0.02 0.03 -0.04 0.88 0.86 2jmsA17 CYS 38 H 0.02 0.21 -0.31 -0.55 8.50 7.88 2jmsA17 CYS 38 HA 0.06 0.06 0.30 -0.75 4.58 4.25 2jmsA17 CYS 38 HB2 0.06 0.36 0.02 -0.04 2.97 3.36 2jmsA17 CYS 38 HB3 0.07 0.01 -0.03 -0.04 2.97 2.98 2jmsA17 CYS 39 H 0.04 0.37 -0.32 -0.55 8.50 8.04 2jmsA17 CYS 39 HA 0.32 -0.02 0.46 -0.75 4.58 4.59 2jmsA17 CYS 39 HB2 -0.03 0.08 0.05 -0.04 2.97 3.02 2jmsA17 CYS 39 HB3 0.01 0.09 0.07 -0.04 2.97 3.10 2jmsA17 ASN 40 H 0.04 0.63 -0.15 -0.55 8.53 8.49 2jmsA17 ASN 40 HA 0.07 0.04 0.34 -0.75 4.76 4.47 2jmsA17 ASN 40 HB2 -0.01 0.06 0.10 -0.04 2.88 3.00 2jmsA17 ASN 40 HB3 0.01 -0.02 -0.04 -0.04 2.79 2.69 2jmsA17 ASN 40 HD21 -0.03 -0.05 -0.01 -0.04 7.03 6.90 2jmsA17 ASN 40 HD22 -0.01 0.01 -0.00 -0.04 7.74 7.70 2jmsA17 ASP 41 H 0.08 0.25 -0.55 -0.55 8.40 7.63 2jmsA17 ASP 41 HA 0.05 0.03 0.72 -0.75 4.63 4.67 2jmsA17 ASP 41 HB2 0.04 -0.10 0.06 -0.04 2.71 2.66 2jmsA17 ASP 41 HB3 0.05 0.16 0.06 -0.04 2.70 2.92 2jmsA17 CYS 42 H 0.15 0.44 0.04 -0.55 8.50 8.58 2jmsA17 CYS 42 HA 0.05 0.05 0.78 -0.75 4.58 4.71 2jmsA17 CYS 42 HB2 0.05 0.03 -0.03 -0.04 2.97 2.97 2jmsA17 CYS 42 HB3 -0.30 -0.09 0.07 -0.04 2.97 2.61 2jmsA17 PHE 43 H 0.25 0.65 0.16 -0.55 8.34 8.84 2jmsA17 PHE 43 HA 0.22 -0.09 0.91 -0.75 4.62 4.91 2jmsA17 PHE 43 HB2 0.11 0.09 -0.02 -0.04 3.15 3.29 2jmsA17 PHE 43 HB3 0.17 -0.08 0.05 -0.04 3.06 3.16 2jmsA17 PHE 43 HD2 0.13 0.05 -0.16 -0.04 7.28 7.26 2jmsA17 PHE 43 HE2 0.04 -0.01 -0.20 -0.04 7.38 7.17 2jmsA17 PHE 43 HZ 0.09 0.07 -0.01 -0.04 7.32 7.43 2jmsA17 ASP 44 H 0.35 0.50 0.25 -0.55 8.40 8.95 2jmsA17 ASP 44 HA 0.14 0.26 0.67 -0.75 4.63 4.95 2jmsA17 ASP 44 HB2 0.14 -0.08 0.19 -0.04 2.71 2.92 2jmsA17 ASP 44 HB3 0.14 0.14 0.08 -0.04 2.70 3.02 2jmsA17 GLU 45 H 0.09 0.22 0.17 -0.55 8.60 8.54 2jmsA17 GLU 45 HA 0.04 0.13 0.35 -0.75 4.29 4.05 2jmsA17 GLU 45 HB2 0.03 0.06 0.16 -0.04 2.09 2.30 2jmsA17 GLU 45 HB3 0.04 0.01 0.06 -0.04 1.99 2.06 2jmsA17 GLU 45 HG2 -0.00 -0.03 0.02 -0.04 2.34 2.29 2jmsA17 GLU 45 HG3 -0.01 0.03 0.06 -0.04 2.34 2.38 2jmsA17 THR 46 H 0.13 0.02 -0.34 -0.55 8.28 7.54 2jmsA17 THR 46 HA -0.02 0.16 0.46 -0.75 4.39 4.23 2jmsA17 THR 46 HB 0.13 -0.02 0.06 -0.04 4.32 4.45 2jmsA17 THR 46 HG23 -0.16 0.03 -0.08 -0.04 1.22 0.97 2jmsA17 GLY 47 H 0.13 0.01 -0.17 -0.55 8.43 7.86 2jmsA17 GLY 47 HA2 -0.08 0.05 0.25 -0.51 4.01 3.72 2jmsA17 GLY 47 HA3 0.18 0.10 0.23 -0.51 4.01 4.01 2jmsA17 THR 48 H 0.07 0.54 -0.44 -0.55 8.28 7.90 2jmsA17 THR 48 HA -0.04 -0.06 0.26 -0.75 4.39 3.80 2jmsA17 THR 48 HB 0.01 0.12 0.09 -0.04 4.32 4.49 2jmsA17 THR 48 HG23 -0.05 -0.02 -0.06 -0.04 1.22 1.05 2jmsA17 GLY 49 H -0.01 0.49 -0.13 -0.55 8.43 8.23 2jmsA17 GLY 49 HA2 0.02 -0.03 0.17 -0.51 4.01 3.65 2jmsA17 GLY 49 HA3 0.01 0.07 0.30 -0.51 4.01 3.88 2jmsA17 ALA 50 H 0.02 0.31 -0.69 -0.55 8.40 7.49 2jmsA17 ALA 50 HA 0.10 0.09 0.78 -0.75 4.34 4.56 2jmsA17 ALA 50 HB3 0.20 0.04 0.01 -0.04 1.41 1.62 2jmsA17 CYS 51 H -0.03 0.52 0.11 -0.55 8.50 8.55 2jmsA17 CYS 51 HA -1.58 -0.00 0.25 -0.75 4.58 2.50 2jmsA17 CYS 51 HB2 -0.44 0.01 0.03 -0.04 2.97 2.52 2jmsA17 CYS 51 HB3 -0.29 0.05 0.08 -0.04 2.97 2.77 2jmsA17 ARG 52 H -0.08 0.80 -0.12 -0.55 8.46 8.51 2jmsA17 ARG 52 HA 0.06 0.03 0.18 -0.75 4.34 3.86 2jmsA17 ARG 52 HB2 0.16 0.08 -0.10 -0.04 1.90 1.99 2jmsA17 ARG 52 HB3 0.48 -0.05 -0.13 -0.04 1.80 2.06 2jmsA17 ARG 52 HG2 -0.07 -0.07 -0.05 -0.04 1.67 1.44 2jmsA17 ARG 52 HG3 -0.05 0.16 -0.13 -0.04 1.67 1.61 2jmsA17 ARG 52 HD2 -0.26 -0.02 -0.08 -0.04 3.22 2.82 2jmsA17 ARG 52 HD3 -0.15 0.04 -0.12 -0.04 3.22 2.95 2jmsA17 ALA 53 H 0.06 0.38 -0.44 -0.55 8.40 7.84 2jmsA17 ALA 53 HA 0.14 -0.02 0.53 -0.75 4.34 4.24 2jmsA17 ALA 53 HB3 0.07 0.06 0.15 -0.04 1.41 1.65 2jmsA17 GLN 54 H -0.08 0.44 -0.12 -0.55 8.47 8.16 2jmsA17 GLN 54 HA -0.04 -0.01 0.39 -0.75 4.36 3.94 2jmsA17 GLN 54 HB2 -0.12 0.01 0.10 -0.04 2.15 2.09 2jmsA17 GLN 54 HB3 -0.67 0.08 0.07 -0.04 2.02 1.46 2jmsA17 GLN 54 HG2 0.01 -0.06 0.02 -0.04 2.40 2.32 2jmsA17 GLN 54 HG3 -0.11 0.02 0.15 -0.04 2.39 2.41 2jmsA17 GLN 54 HE21 0.08 -0.01 0.01 -0.04 6.97 7.02 2jmsA17 GLN 54 HE22 0.08 0.02 -0.00 -0.04 7.69 7.75 2jmsA17 ALA 55 H -0.02 0.27 -0.84 -0.55 8.40 7.26 2jmsA17 ALA 55 HA -0.02 0.22 0.82 -0.75 4.34 4.60 2jmsA17 ALA 55 HB3 -0.01 -0.04 -0.04 -0.04 1.41 1.28 2jmsA17 PHE 56 H 0.10 0.38 -0.01 -0.55 8.34 8.25 2jmsA17 PHE 56 HA -0.18 0.02 0.78 -0.75 4.62 4.47 2jmsA17 PHE 56 HB2 -0.06 0.07 -0.01 -0.04 3.15 3.11 2jmsA17 PHE 56 HB3 -0.30 -0.08 0.27 -0.04 3.06 2.91 2jmsA17 PHE 56 HD2 -0.91 -0.08 0.05 -0.04 7.28 6.30 2jmsA17 PHE 56 HE2 -0.58 -0.01 0.00 -0.04 7.38 6.75 2jmsA17 PHE 56 HZ -0.41 -0.00 -0.01 -0.04 7.32 6.86 2jmsA17 GLY 57 H -0.12 0.23 0.24 -0.55 8.43 8.23 2jmsA17 GLY 57 HA2 -0.39 0.19 0.47 -0.51 4.01 3.76 2jmsA17 GLY 57 HA3 -0.29 -0.03 0.29 -0.51 4.01 3.46 2jmsA17 ASN 58 H -0.07 0.08 -0.12 -0.55 8.53 7.88 2jmsA17 ASN 58 HA -0.03 0.04 0.39 -0.75 4.76 4.41 2jmsA17 ASN 58 HB2 -0.01 -0.07 0.07 -0.04 2.88 2.82 2jmsA17 ASN 58 HB3 -0.03 0.12 0.07 -0.04 2.79 2.92 2jmsA17 ASN 58 HD21 -0.01 0.65 0.26 -0.04 7.03 7.88 2jmsA17 ASN 58 HD22 0.12 -0.12 -0.01 -0.04 7.74 7.69 2jmsA17 SER 59 H -0.01 0.26 0.03 -0.55 8.46 8.19 2jmsA17 SER 59 HA -0.02 0.15 0.72 -0.75 4.49 4.58 2jmsA17 SER 59 HB2 0.05 0.00 -0.14 -0.04 3.95 3.82 2jmsA17 SER 59 HB3 0.01 0.16 -0.26 -0.04 3.93 3.79 2jmsA17 CYS 60 H -0.02 0.05 -0.21 -0.55 8.50 7.78 2jmsA17 CYS 60 HA 0.00 0.09 0.74 -0.75 4.58 4.65 2jmsA17 CYS 60 HB2 0.02 0.02 -0.15 -0.04 2.97 2.83 2jmsA17 CYS 60 HB3 0.06 0.25 -0.31 -0.04 2.97 2.94 2jmsA17 LEU 61 H 0.02 0.09 0.10 -0.55 8.37 8.03 2jmsA17 LEU 61 HA -0.03 0.14 0.44 -0.75 4.35 4.15 2jmsA17 LEU 61 HB2 0.01 -0.01 0.12 -0.04 1.64 1.72 2jmsA17 LEU 61 HB3 0.02 -0.02 0.03 -0.04 1.64 1.63 2jmsA17 LEU 61 HG 0.00 -0.04 0.01 -0.04 1.64 1.57 2jmsA17 LEU 61 HD13 -0.01 0.00 0.00 -0.04 0.93 0.88 2jmsA17 LEU 61 HD23 -0.02 0.01 -0.02 -0.04 0.89 0.82 2jmsA17 ASN 62 H 0.08 0.21 -0.01 -0.55 8.53 8.26 2jmsA17 ASN 62 HA 0.17 0.14 0.59 -0.75 4.76 4.90 2jmsA17 ASN 62 HB2 0.24 -0.07 0.04 -0.04 2.88 3.05 2jmsA17 ASN 62 HB3 0.12 0.10 -0.05 -0.04 2.79 2.91 2jmsA17 ASN 62 HD21 0.06 -0.01 -0.12 -0.04 7.03 6.92 2jmsA17 ASN 62 HD22 0.06 0.03 0.01 -0.04 7.74 7.80 2jmsA17 TRP 63 H 0.53 0.14 0.07 -0.55 7.97 8.17 2jmsA17 TRP 63 HA 0.03 0.24 0.64 -0.75 4.62 4.78 2jmsA17 TRP 63 HB2 -0.06 -0.17 0.04 -0.04 3.23 3.01 2jmsA17 TRP 63 HB3 0.09 0.23 -0.11 -0.04 3.23 3.40 2jmsA17 TRP 63 HD1 0.03 -0.05 0.06 -0.04 7.22 7.22 2jmsA17 TRP 63 HE1 -0.20 0.02 0.02 -0.04 10.20 10.00 2jmsA17 TRP 63 HE3 -0.24 0.07 -0.13 -0.04 7.59 7.25 2jmsA17 TRP 63 HZ2 -0.49 0.01 -0.01 -0.04 7.44 6.92 2jmsA17 TRP 63 HZ3 -0.27 0.00 -0.10 -0.04 7.13 6.72 2jmsA17 TRP 63 HH2 -0.34 0.01 -0.02 -0.04 7.19 6.79