============================================================================= 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 -4.591 4.345 10.816 -99.200 -91.000 PHE 7 1.000 -2.625 9.265 1.686 -99.200 -91.000 TYR 15 0.840 -0.493 6.618 -7.999 -99.200 -91.000 TRP 22 1.040 -5.909 -0.980 -0.156 -99.200 -91.000 TRP6 22 1.020 -5.510 -1.356 2.173 -99.200 -91.000 TYR 24 0.840 -1.082 2.088 -9.283 -99.200 -91.000 TYR 28 0.840 -8.308 -3.707 -6.647 -99.200 -91.000 PHE 43 1.000 -1.698 3.588 2.601 -99.200 -91.000 PHE 56 1.000 3.423 -12.059 4.128 -99.200 -91.000 TRP 63 1.040 6.041 -9.627 2.914 -99.200 -91.000 TRP6 63 1.020 4.982 -9.194 5.023 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jmsA19 THR 1 HA -0.04 -0.05 0.16 -0.75 4.39 3.71 2jmsA19 THR 1 HB -0.21 0.00 -0.02 -0.04 4.32 4.05 2jmsA19 THR 1 HG23 -0.58 0.02 -0.32 -0.04 1.22 0.29 2jmsA19 ASP 2 H -0.01 0.08 0.11 -0.55 8.40 8.04 2jmsA19 ASP 2 HA -0.22 0.26 0.78 -0.75 4.63 4.69 2jmsA19 ASP 2 HB2 -0.03 -0.04 0.12 -0.04 2.71 2.72 2jmsA19 ASP 2 HB3 -0.15 -0.10 0.05 -0.04 2.70 2.46 2jmsA19 PRO 3 HA 0.06 0.17 0.42 -0.51 4.44 4.58 2jmsA19 PRO 3 HB2 0.05 0.01 0.08 -0.04 2.28 2.37 2jmsA19 PRO 3 HB3 -0.28 0.07 0.10 -0.04 2.02 1.88 2jmsA19 PRO 3 HG2 -0.48 -0.02 -0.07 -0.04 2.03 1.41 2jmsA19 PRO 3 HG3 -1.57 0.07 0.02 -0.04 2.03 0.51 2jmsA19 PRO 3 HD2 -0.52 0.06 0.20 -0.04 3.68 3.37 2jmsA19 PRO 3 HD3 -1.06 0.26 0.22 -0.04 3.65 3.03 2jmsA19 GLU 4 H -0.08 0.04 -0.59 -0.55 8.60 7.43 2jmsA19 GLU 4 HA 0.01 0.04 0.45 -0.75 4.29 4.04 2jmsA19 GLU 4 HB2 -0.06 -0.01 0.05 -0.04 2.09 2.03 2jmsA19 GLU 4 HB3 -0.00 -0.02 -0.01 -0.04 1.99 1.92 2jmsA19 GLU 4 HG2 0.01 0.04 -0.26 -0.04 2.34 2.09 2jmsA19 GLU 4 HG3 0.01 -0.00 0.03 -0.04 2.34 2.33 2jmsA19 GLU 5 H 0.15 0.26 -0.22 -0.55 8.60 8.25 2jmsA19 GLU 5 HA 0.02 0.20 0.63 -0.75 4.29 4.39 2jmsA19 GLU 5 HB2 0.07 0.02 -0.00 -0.04 2.09 2.14 2jmsA19 GLU 5 HB3 -0.08 0.02 0.11 -0.04 1.99 1.99 2jmsA19 GLU 5 HG2 0.02 0.09 -0.25 -0.04 2.34 2.15 2jmsA19 GLU 5 HG3 0.04 -0.09 -0.14 -0.04 2.34 2.11 2jmsA19 HIS 6 H 0.24 0.32 -0.40 -0.55 8.41 8.02 2jmsA19 HIS 6 HA 0.15 0.11 0.72 -0.75 4.63 4.86 2jmsA19 HIS 6 HB2 0.16 0.06 0.09 -0.04 3.26 3.53 2jmsA19 HIS 6 HB3 0.19 -0.21 0.06 -0.04 3.20 3.19 2jmsA19 HIS 6 HD2 0.05 0.05 -0.16 -0.04 6.97 6.85 2jmsA19 HIS 6 HE1 0.05 0.01 -0.06 -0.04 7.75 7.70 2jmsA19 PHE 7 H 0.24 0.27 -0.08 -0.55 8.34 8.22 2jmsA19 PHE 7 HA 0.01 0.13 0.63 -0.75 4.62 4.64 2jmsA19 PHE 7 HB2 0.09 0.08 -0.25 -0.04 3.15 3.03 2jmsA19 PHE 7 HB3 0.01 -0.01 0.08 -0.04 3.06 3.10 2jmsA19 PHE 7 HD2 -0.10 0.09 -0.00 -0.04 7.28 7.23 2jmsA19 PHE 7 HE2 -0.11 -0.00 -0.20 -0.04 7.38 7.03 2jmsA19 PHE 7 HZ -0.05 0.00 -0.10 -0.04 7.32 7.13 2jmsA19 ASP 8 H 0.21 0.38 0.03 -0.55 8.40 8.47 2jmsA19 ASP 8 HA 0.05 0.22 0.74 -0.75 4.63 4.88 2jmsA19 ASP 8 HB2 0.12 -0.11 -0.16 -0.04 2.71 2.51 2jmsA19 ASP 8 HB3 0.10 -0.08 0.04 -0.04 2.70 2.72 2jmsA19 PRO 9 HA 0.03 0.08 0.41 -0.51 4.44 4.46 2jmsA19 PRO 9 HB2 -0.00 0.11 -0.00 -0.04 2.28 2.34 2jmsA19 PRO 9 HB3 0.10 -0.02 0.14 -0.04 2.02 2.20 2jmsA19 PRO 9 HG2 -0.12 0.03 0.05 -0.04 2.03 1.94 2jmsA19 PRO 9 HG3 -0.29 0.00 -0.02 -0.04 2.03 1.68 2jmsA19 PRO 9 HD2 -0.10 0.09 0.05 -0.04 3.68 3.68 2jmsA19 PRO 9 HD3 -0.02 0.05 -0.24 -0.04 3.65 3.40 2jmsA19 ASN 10 H 0.01 0.48 0.21 -0.55 8.53 8.69 2jmsA19 ASN 10 HA 0.00 0.06 0.41 -0.75 4.76 4.47 2jmsA19 ASN 10 HB2 -0.00 -0.06 0.06 -0.04 2.88 2.84 2jmsA19 ASN 10 HB3 -0.00 -0.10 0.11 -0.04 2.79 2.75 2jmsA19 ASN 10 HD21 0.00 -0.11 0.10 -0.04 7.03 6.98 2jmsA19 ASN 10 HD22 0.01 0.59 0.32 -0.04 7.74 8.62 2jmsA19 THR 11 H -0.01 0.13 0.11 -0.55 8.28 7.97 2jmsA19 THR 11 HA -0.01 0.15 0.50 -0.75 4.39 4.28 2jmsA19 THR 11 HB -0.01 0.02 0.21 -0.04 4.32 4.50 2jmsA19 THR 11 HG23 -0.01 0.01 0.05 -0.04 1.22 1.23 2jmsA19 ASN 12 H -0.01 0.37 -0.73 -0.55 8.53 7.62 2jmsA19 ASN 12 HA -0.01 0.14 0.61 -0.75 4.76 4.75 2jmsA19 ASN 12 HB2 -0.01 -0.05 -0.25 -0.04 2.88 2.53 2jmsA19 ASN 12 HB3 -0.01 0.01 -0.10 -0.04 2.79 2.65 2jmsA19 ASN 12 HD21 -0.02 -0.01 -0.10 -0.04 7.03 6.86 2jmsA19 ASN 12 HD22 -0.02 -0.02 -0.01 -0.04 7.74 7.65 2jmsA19 CYS 13 H -0.01 0.23 0.10 -0.55 8.50 8.27 2jmsA19 CYS 13 HA -0.03 0.02 0.57 -0.75 4.58 4.39 2jmsA19 CYS 13 HB2 0.00 0.07 -0.12 -0.04 2.97 2.88 2jmsA19 CYS 13 HB3 0.01 0.11 0.12 -0.04 2.97 3.17 2jmsA19 ASP 14 H -0.04 -0.05 0.19 -0.55 8.40 7.95 2jmsA19 ASP 14 HA 0.03 0.22 0.73 -0.75 4.63 4.86 2jmsA19 ASP 14 HB2 -0.03 -0.03 0.03 -0.04 2.71 2.64 2jmsA19 ASP 14 HB3 0.07 -0.03 0.03 -0.04 2.70 2.73 2jmsA19 TYR 15 H 0.11 -0.03 0.14 -0.55 8.29 7.97 2jmsA19 TYR 15 HA -0.01 0.10 0.63 -0.75 4.56 4.53 2jmsA19 TYR 15 HB2 -0.02 0.02 0.18 -0.04 3.06 3.20 2jmsA19 TYR 15 HB3 -0.01 -0.08 -0.01 -0.04 2.98 2.83 2jmsA19 TYR 15 HD2 -0.16 0.01 -0.37 -0.04 7.15 6.59 2jmsA19 TYR 15 HE2 -1.08 0.05 -0.05 -0.04 6.85 5.72 2jmsA19 THR 16 H 0.10 0.25 0.16 -0.55 8.28 8.23 2jmsA19 THR 16 HA 0.15 0.17 0.40 -0.75 4.39 4.36 2jmsA19 THR 16 HB -0.04 -0.00 0.18 -0.04 4.32 4.42 2jmsA19 THR 16 HG23 -0.06 0.04 -0.09 -0.04 1.22 1.08 2jmsA19 ASN 17 H 0.24 0.27 -0.63 -0.55 8.53 7.87 2jmsA19 ASN 17 HA 0.19 0.22 0.91 -0.75 4.76 5.33 2jmsA19 ASN 17 HB2 0.01 -0.25 -0.03 -0.04 2.88 2.57 2jmsA19 ASN 17 HB3 0.03 0.02 0.05 -0.04 2.79 2.85 2jmsA19 ASN 17 HD21 -0.09 -0.09 -0.04 -0.04 7.03 6.77 2jmsA19 ASN 17 HD22 -0.13 0.09 -0.04 -0.04 7.74 7.62 2jmsA19 SER 18 H 0.11 0.22 0.12 -0.55 8.46 8.37 2jmsA19 SER 18 HA -0.31 0.17 0.39 -0.75 4.49 3.98 2jmsA19 SER 18 HB2 -0.04 0.00 -0.10 -0.04 3.95 3.77 2jmsA19 SER 18 HB3 -0.01 0.21 0.09 -0.04 3.93 4.18 2jmsA19 GLN 19 H 0.01 0.11 -0.09 -0.55 8.47 7.96 2jmsA19 GLN 19 HA 0.02 0.12 0.20 -0.75 4.36 3.94 2jmsA19 GLN 19 HB2 -0.04 0.02 0.07 -0.04 2.15 2.17 2jmsA19 GLN 19 HB3 0.02 0.00 0.03 -0.04 2.02 2.03 2jmsA19 GLN 19 HG2 -0.05 0.06 -0.02 -0.04 2.40 2.34 2jmsA19 GLN 19 HG3 -0.01 0.00 -0.09 -0.04 2.39 2.25 2jmsA19 GLN 19 HE21 -0.07 -0.03 0.01 -0.04 6.97 6.83 2jmsA19 GLN 19 HE22 -0.43 0.05 -0.02 -0.04 7.69 7.25 2jmsA19 ASP 20 H 0.05 0.08 -0.13 -0.55 8.40 7.85 2jmsA19 ASP 20 HA 0.23 0.08 0.41 -0.75 4.63 4.60 2jmsA19 ASP 20 HB2 -0.14 -0.05 0.06 -0.04 2.71 2.54 2jmsA19 ASP 20 HB3 -0.35 0.05 -0.09 -0.04 2.70 2.27 2jmsA19 ALA 21 H 0.17 0.43 -0.27 -0.55 8.40 8.18 2jmsA19 ALA 21 HA 0.28 -0.01 0.47 -0.75 4.34 4.33 2jmsA19 ALA 21 HB3 0.03 0.04 0.11 -0.04 1.41 1.55 2jmsA19 TRP 22 H 0.48 0.61 -0.05 -0.55 7.97 8.46 2jmsA19 TRP 22 HA 0.14 -0.00 0.35 -0.75 4.62 4.35 2jmsA19 TRP 22 HB2 0.02 0.05 0.13 -0.04 3.23 3.40 2jmsA19 TRP 22 HB3 0.01 0.03 0.21 -0.04 3.23 3.44 2jmsA19 TRP 22 HD1 -0.16 -0.00 -0.13 -0.04 7.22 6.89 2jmsA19 TRP 22 HE1 -0.13 0.03 -0.05 -0.04 10.20 10.01 2jmsA19 TRP 22 HE3 -0.70 0.00 0.01 -0.04 7.59 6.86 2jmsA19 TRP 22 HZ2 -0.08 0.03 -0.06 -0.04 7.44 7.29 2jmsA19 TRP 22 HZ3 -0.38 0.10 -0.01 -0.04 7.13 6.80 2jmsA19 TRP 22 HH2 -0.13 0.06 -0.18 -0.04 7.19 6.90 2jmsA19 ASP 23 H 0.40 0.77 -0.01 -0.55 8.40 9.01 2jmsA19 ASP 23 HA 0.15 -0.00 0.20 -0.75 4.63 4.22 2jmsA19 ASP 23 HB2 0.35 0.05 0.11 -0.04 2.71 3.19 2jmsA19 ASP 23 HB3 0.37 -0.05 -0.10 -0.04 2.70 2.88 2jmsA19 TYR 24 H 0.53 0.56 -0.28 -0.55 8.29 8.54 2jmsA19 TYR 24 HA 0.12 0.05 0.51 -0.75 4.56 4.48 2jmsA19 TYR 24 HB2 0.16 0.20 0.22 -0.04 3.06 3.60 2jmsA19 TYR 24 HB3 0.04 -0.09 0.04 -0.04 2.98 2.93 2jmsA19 TYR 24 HD2 0.12 0.00 0.03 -0.04 7.15 7.26 2jmsA19 TYR 24 HE2 0.16 -0.02 -0.02 -0.04 6.85 6.94 2jmsA19 CYS 25 H 0.21 0.69 0.02 -0.55 8.50 8.87 2jmsA19 CYS 25 HA 0.06 -0.11 0.36 -0.75 4.58 4.14 2jmsA19 CYS 25 HB2 -0.09 0.12 0.10 -0.04 2.97 3.06 2jmsA19 CYS 25 HB3 -0.03 -0.06 -0.15 -0.04 2.97 2.70 2jmsA19 THR 26 H -0.15 0.74 -0.13 -0.55 8.28 8.19 2jmsA19 THR 26 HA -0.18 0.07 0.18 -0.75 4.39 3.71 2jmsA19 THR 26 HB -0.29 0.16 0.01 -0.04 4.32 4.15 2jmsA19 THR 26 HG23 -1.29 0.06 -0.08 -0.04 1.22 -0.13 2jmsA19 ASN 27 H 0.01 0.39 -0.62 -0.55 8.53 7.76 2jmsA19 ASN 27 HA -0.02 0.11 0.30 -0.75 4.76 4.41 2jmsA19 ASN 27 HB2 0.00 0.01 0.03 -0.04 2.88 2.89 2jmsA19 ASN 27 HB3 -0.00 -0.00 -0.12 -0.04 2.79 2.62 2jmsA19 ASN 27 HD21 -0.00 0.01 0.00 -0.04 7.03 7.00 2jmsA19 ASN 27 HD22 -0.01 -0.01 -0.02 -0.04 7.74 7.66 2jmsA19 TYR 28 H 0.14 0.47 -0.18 -0.55 8.29 8.17 2jmsA19 TYR 28 HA -0.00 0.09 0.53 -0.75 4.56 4.42 2jmsA19 TYR 28 HB2 0.06 0.01 0.03 -0.04 3.06 3.12 2jmsA19 TYR 28 HB3 0.08 -0.04 0.06 -0.04 2.98 3.04 2jmsA19 TYR 28 HD2 0.09 0.01 -0.09 -0.04 7.15 7.12 2jmsA19 TYR 28 HE2 0.08 -0.01 -0.02 -0.04 6.85 6.85 2jmsA19 ILE 29 H -0.00 0.27 -0.25 -0.55 8.25 7.72 2jmsA19 ILE 29 HA -0.10 0.12 0.64 -0.75 4.18 4.08 2jmsA19 ILE 29 HB -0.49 -0.05 -0.14 -0.04 1.89 1.17 2jmsA19 ILE 29 HG12 0.31 -0.09 -0.60 -0.04 1.49 1.07 2jmsA19 ILE 29 HG13 0.22 -0.05 -0.17 -0.04 1.21 1.17 2jmsA19 ILE 29 HG23 -0.32 0.02 -0.13 -0.04 0.93 0.46 2jmsA19 ILE 29 HD13 0.08 0.04 -0.03 -0.04 0.88 0.92 2jmsA19 VAL 30 H -0.10 0.16 0.04 -0.55 8.24 7.79 2jmsA19 VAL 30 HA -0.08 0.01 0.62 -0.75 4.13 3.92 2jmsA19 VAL 30 HB -0.05 0.01 0.13 -0.04 2.12 2.17 2jmsA19 VAL 30 HG13 -0.02 -0.01 -0.09 -0.04 0.97 0.81 2jmsA19 VAL 30 HG23 -0.04 0.02 0.02 -0.04 0.95 0.91 2jmsA19 ASN 31 H -0.07 -0.05 0.30 -0.55 8.53 8.16 2jmsA19 ASN 31 HA -0.01 0.17 0.59 -0.75 4.76 4.76 2jmsA19 ASN 31 HB2 0.17 -0.01 0.16 -0.04 2.88 3.15 2jmsA19 ASN 31 HB3 -0.40 0.11 -0.15 -0.04 2.79 2.31 2jmsA19 ASN 31 HD21 -0.22 0.47 0.16 -0.04 7.03 7.40 2jmsA19 ASN 31 HD22 -0.00 0.44 0.24 -0.04 7.74 8.37 2jmsA19 SER 32 H -0.02 -0.06 0.15 -0.55 8.46 7.99 2jmsA19 SER 32 HA 0.00 0.04 0.33 -0.75 4.49 4.10 2jmsA19 SER 32 HB2 0.01 -0.05 -0.17 -0.04 3.95 3.69 2jmsA19 SER 32 HB3 0.02 0.22 0.09 -0.04 3.93 4.22 2jmsA19 SER 33 H 0.03 0.10 -0.52 -0.55 8.46 7.52 2jmsA19 SER 33 HA 0.01 0.19 0.84 -0.75 4.49 4.78 2jmsA19 SER 33 HB2 0.03 -0.08 0.11 -0.04 3.95 3.97 2jmsA19 SER 33 HB3 0.01 0.05 0.03 -0.04 3.93 3.98 2jmsA19 CYS 34 H 0.04 -0.03 0.04 -0.55 8.50 8.00 2jmsA19 CYS 34 HA 0.05 0.02 0.32 -0.75 4.58 4.21 2jmsA19 CYS 34 HB2 0.02 0.12 0.27 -0.04 2.97 3.34 2jmsA19 CYS 34 HB3 0.02 0.07 0.18 -0.04 2.97 3.20 2jmsA19 GLY 35 H 0.04 0.42 0.33 -0.55 8.43 8.67 2jmsA19 GLY 35 HA2 0.13 0.12 0.43 -0.51 4.01 4.17 2jmsA19 GLY 35 HA3 0.07 0.24 0.26 -0.51 4.01 4.07 2jmsA19 GLU 36 H 0.03 0.54 0.20 -0.55 8.60 8.83 2jmsA19 GLU 36 HA -0.02 0.03 0.37 -0.75 4.29 3.90 2jmsA19 GLU 36 HB2 -0.31 -0.02 0.05 -0.04 2.09 1.78 2jmsA19 GLU 36 HB3 -0.41 0.02 0.13 -0.04 1.99 1.69 2jmsA19 GLU 36 HG2 -0.26 0.19 0.14 -0.04 2.34 2.37 2jmsA19 GLU 36 HG3 -0.24 -0.01 -0.03 -0.04 2.34 2.01 2jmsA19 ILE 37 H -0.07 0.22 -0.08 -0.55 8.25 7.77 2jmsA19 ILE 37 HA -0.04 0.02 0.26 -0.75 4.18 3.66 2jmsA19 ILE 37 HB -0.02 0.15 0.02 -0.04 1.89 2.00 2jmsA19 ILE 37 HG12 -0.05 0.02 -0.00 -0.04 1.49 1.42 2jmsA19 ILE 37 HG13 -0.09 -0.06 -0.01 -0.04 1.21 1.01 2jmsA19 ILE 37 HG23 -0.02 0.00 -0.16 -0.04 0.93 0.72 2jmsA19 ILE 37 HD13 -0.07 0.01 0.04 -0.04 0.88 0.82 2jmsA19 CYS 38 H 0.01 0.45 -0.50 -0.55 8.50 7.92 2jmsA19 CYS 38 HA 0.03 0.01 0.38 -0.75 4.58 4.24 2jmsA19 CYS 38 HB2 0.03 0.18 -0.06 -0.04 2.97 3.08 2jmsA19 CYS 38 HB3 0.05 0.09 -0.11 -0.04 2.97 2.95 2jmsA19 CYS 39 H 0.04 0.46 -0.24 -0.55 8.50 8.20 2jmsA19 CYS 39 HA 0.31 -0.02 0.41 -0.75 4.58 4.52 2jmsA19 CYS 39 HB2 0.02 0.13 0.14 -0.04 2.97 3.22 2jmsA19 CYS 39 HB3 0.03 -0.10 -0.00 -0.04 2.97 2.86 2jmsA19 ASN 40 H 0.03 0.77 -0.02 -0.55 8.53 8.77 2jmsA19 ASN 40 HA 0.06 0.06 0.26 -0.75 4.76 4.39 2jmsA19 ASN 40 HB2 -0.02 0.06 -0.01 -0.04 2.88 2.87 2jmsA19 ASN 40 HB3 -0.01 -0.05 0.05 -0.04 2.79 2.73 2jmsA19 ASN 40 HD21 -0.15 -0.05 -0.12 -0.04 7.03 6.67 2jmsA19 ASN 40 HD22 -0.09 -0.01 -0.14 -0.04 7.74 7.46 2jmsA19 ASP 41 H 0.06 0.26 -0.83 -0.55 8.40 7.34 2jmsA19 ASP 41 HA 0.01 0.06 0.86 -0.75 4.63 4.80 2jmsA19 ASP 41 HB2 0.01 0.12 0.09 -0.04 2.71 2.90 2jmsA19 ASP 41 HB3 -0.00 -0.14 -0.05 -0.04 2.70 2.47 2jmsA19 CYS 42 H 0.06 0.45 0.09 -0.55 8.50 8.55 2jmsA19 CYS 42 HA -0.04 0.05 0.77 -0.75 4.58 4.61 2jmsA19 CYS 42 HB2 -0.30 0.08 0.07 -0.04 2.97 2.78 2jmsA19 CYS 42 HB3 -0.53 -0.05 0.06 -0.04 2.97 2.41 2jmsA19 PHE 43 H 0.15 0.69 0.21 -0.55 8.34 8.83 2jmsA19 PHE 43 HA 0.15 -0.10 0.70 -0.75 4.62 4.62 2jmsA19 PHE 43 HB2 0.06 0.11 -0.05 -0.04 3.15 3.23 2jmsA19 PHE 43 HB3 0.11 -0.16 -0.17 -0.04 3.06 2.80 2jmsA19 PHE 43 HD2 0.06 0.10 -0.01 -0.04 7.28 7.40 2jmsA19 PHE 43 HE2 -0.05 0.06 -0.06 -0.04 7.38 7.30 2jmsA19 PHE 43 HZ 0.01 0.05 0.09 -0.04 7.32 7.43 2jmsA19 ASP 44 H 0.27 0.02 0.04 -0.55 8.40 8.18 2jmsA19 ASP 44 HA 0.11 0.25 0.54 -0.75 4.63 4.78 2jmsA19 ASP 44 HB2 0.12 -0.03 0.13 -0.04 2.71 2.88 2jmsA19 ASP 44 HB3 0.12 0.16 0.11 -0.04 2.70 3.05 2jmsA19 GLU 45 H 0.08 0.23 0.14 -0.55 8.60 8.50 2jmsA19 GLU 45 HA 0.04 0.12 0.23 -0.75 4.29 3.93 2jmsA19 GLU 45 HB2 0.03 0.04 0.15 -0.04 2.09 2.27 2jmsA19 GLU 45 HB3 0.04 0.02 0.04 -0.04 1.99 2.05 2jmsA19 GLU 45 HG2 -0.00 0.02 0.05 -0.04 2.34 2.36 2jmsA19 GLU 45 HG3 0.00 0.04 0.02 -0.04 2.34 2.36 2jmsA19 THR 46 H 0.11 -0.02 -0.57 -0.55 8.28 7.25 2jmsA19 THR 46 HA 0.00 0.17 0.49 -0.75 4.39 4.31 2jmsA19 THR 46 HB 0.21 -0.04 0.04 -0.04 4.32 4.48 2jmsA19 THR 46 HG23 -0.09 0.03 -0.07 -0.04 1.22 1.05 2jmsA19 GLY 47 H 0.15 -0.00 -0.17 -0.55 8.43 7.86 2jmsA19 GLY 47 HA2 -0.11 0.12 0.30 -0.51 4.01 3.81 2jmsA19 GLY 47 HA3 0.21 0.03 0.20 -0.51 4.01 3.94 2jmsA19 THR 48 H 0.12 0.64 -0.35 -0.55 8.28 8.13 2jmsA19 THR 48 HA -0.03 -0.03 0.22 -0.75 4.39 3.80 2jmsA19 THR 48 HB 0.07 -0.04 -0.14 -0.04 4.32 4.17 2jmsA19 THR 48 HG23 0.00 -0.01 -0.21 -0.04 1.22 0.96 2jmsA19 GLY 49 H 0.01 0.49 -0.27 -0.55 8.43 8.12 2jmsA19 GLY 49 HA2 0.05 -0.03 0.16 -0.51 4.01 3.67 2jmsA19 GLY 49 HA3 0.03 0.09 0.31 -0.51 4.01 3.93 2jmsA19 ALA 50 H 0.01 0.31 -0.28 -0.55 8.40 7.90 2jmsA19 ALA 50 HA 0.08 0.01 0.50 -0.75 4.34 4.18 2jmsA19 ALA 50 HB3 0.20 0.06 0.13 -0.04 1.41 1.76 2jmsA19 CYS 51 H -0.10 0.44 -0.08 -0.55 8.50 8.22 2jmsA19 CYS 51 HA -1.63 -0.01 0.23 -0.75 4.58 2.42 2jmsA19 CYS 51 HB2 -0.51 0.07 0.05 -0.04 2.97 2.53 2jmsA19 CYS 51 HB3 -0.33 0.04 0.08 -0.04 2.97 2.72 2jmsA19 ARG 52 H -0.08 0.82 -0.27 -0.55 8.46 8.38 2jmsA19 ARG 52 HA 0.08 -0.01 0.21 -0.75 4.34 3.86 2jmsA19 ARG 52 HB2 0.18 0.18 0.01 -0.04 1.90 2.23 2jmsA19 ARG 52 HB3 0.54 -0.07 -0.10 -0.04 1.80 2.13 2jmsA19 ARG 52 HG2 0.05 -0.08 -0.05 -0.04 1.67 1.55 2jmsA19 ARG 52 HG3 0.01 0.12 -0.13 -0.04 1.67 1.63 2jmsA19 ARG 52 HD2 -0.10 -0.03 -0.09 -0.04 3.22 2.96 2jmsA19 ARG 52 HD3 0.00 0.03 -0.12 -0.04 3.22 3.09 2jmsA19 ALA 53 H 0.03 0.49 -0.23 -0.55 8.40 8.15 2jmsA19 ALA 53 HA 0.07 -0.03 0.47 -0.75 4.34 4.09 2jmsA19 ALA 53 HB3 0.02 0.04 0.16 -0.04 1.41 1.59 2jmsA19 GLN 54 H -0.12 0.48 -0.15 -0.55 8.47 8.13 2jmsA19 GLN 54 HA -0.06 0.03 0.32 -0.75 4.36 3.89 2jmsA19 GLN 54 HB2 -0.12 0.02 0.07 -0.04 2.15 2.07 2jmsA19 GLN 54 HB3 -0.60 0.09 0.05 -0.04 2.02 1.52 2jmsA19 GLN 54 HG2 -0.02 -0.07 0.01 -0.04 2.40 2.28 2jmsA19 GLN 54 HG3 -0.06 0.03 0.15 -0.04 2.39 2.46 2jmsA19 GLN 54 HE21 0.18 -0.01 0.00 -0.04 6.97 7.10 2jmsA19 GLN 54 HE22 0.13 0.01 0.00 -0.04 7.69 7.79 2jmsA19 ALA 55 H -0.06 0.34 -0.70 -0.55 8.40 7.44 2jmsA19 ALA 55 HA -0.03 0.12 0.87 -0.75 4.34 4.54 2jmsA19 ALA 55 HB3 -0.01 -0.06 -0.08 -0.04 1.41 1.22 2jmsA19 PHE 56 H 0.04 0.37 -0.01 -0.55 8.34 8.18 2jmsA19 PHE 56 HA -0.34 -0.08 0.79 -0.75 4.62 4.24 2jmsA19 PHE 56 HB2 -0.40 0.04 -0.05 -0.04 3.15 2.70 2jmsA19 PHE 56 HB3 -0.45 0.03 0.14 -0.04 3.06 2.73 2jmsA19 PHE 56 HD2 -1.01 -0.05 0.05 -0.04 7.28 6.23 2jmsA19 PHE 56 HE2 -0.52 -0.02 0.02 -0.04 7.38 6.82 2jmsA19 PHE 56 HZ -0.29 -0.02 0.00 -0.04 7.32 6.98 2jmsA19 GLY 57 H -0.15 0.49 0.16 -0.55 8.43 8.39 2jmsA19 GLY 57 HA2 -0.33 0.21 0.75 -0.51 4.01 4.13 2jmsA19 GLY 57 HA3 -0.41 -0.05 0.36 -0.51 4.01 3.40 2jmsA19 ASN 58 H -0.10 0.19 -0.30 -0.55 8.53 7.77 2jmsA19 ASN 58 HA -0.05 0.10 0.66 -0.75 4.76 4.71 2jmsA19 ASN 58 HB2 -0.04 0.01 -0.07 -0.04 2.88 2.75 2jmsA19 ASN 58 HB3 -0.04 0.07 0.00 -0.04 2.79 2.78 2jmsA19 ASN 58 HD21 -0.01 0.59 0.24 -0.04 7.03 7.81 2jmsA19 ASN 58 HD22 0.09 -0.11 -0.03 -0.04 7.74 7.64 2jmsA19 SER 59 H -0.03 0.22 0.06 -0.55 8.46 8.17 2jmsA19 SER 59 HA -0.02 0.13 0.78 -0.75 4.49 4.63 2jmsA19 SER 59 HB2 0.01 0.25 0.11 -0.04 3.95 4.28 2jmsA19 SER 59 HB3 -0.01 0.08 -0.00 -0.04 3.93 3.96 2jmsA19 CYS 60 H -0.01 0.21 0.07 -0.55 8.50 8.23 2jmsA19 CYS 60 HA 0.01 -0.03 0.44 -0.75 4.58 4.24 2jmsA19 CYS 60 HB2 0.02 0.02 0.07 -0.04 2.97 3.04 2jmsA19 CYS 60 HB3 0.05 0.19 -0.15 -0.04 2.97 3.01 2jmsA19 LEU 61 H 0.01 0.08 0.16 -0.55 8.37 8.07 2jmsA19 LEU 61 HA -0.02 0.12 0.36 -0.75 4.35 4.05 2jmsA19 LEU 61 HB2 0.02 -0.06 0.14 -0.04 1.64 1.70 2jmsA19 LEU 61 HB3 0.01 -0.00 -0.05 -0.04 1.64 1.55 2jmsA19 LEU 61 HG -0.02 0.08 0.04 -0.04 1.64 1.70 2jmsA19 LEU 61 HD13 -0.00 -0.00 0.07 -0.04 0.93 0.95 2jmsA19 LEU 61 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.85 2jmsA19 ASN 62 H 0.07 0.13 -0.12 -0.55 8.53 8.07 2jmsA19 ASN 62 HA 0.17 0.18 0.72 -0.75 4.76 5.07 2jmsA19 ASN 62 HB2 0.10 -0.04 0.05 -0.04 2.88 2.95 2jmsA19 ASN 62 HB3 0.20 -0.06 0.00 -0.04 2.79 2.90 2jmsA19 ASN 62 HD21 0.04 0.24 -0.54 -0.04 7.03 6.73 2jmsA19 ASN 62 HD22 0.05 -0.04 -0.02 -0.04 7.74 7.69 2jmsA19 TRP 63 H 0.35 0.23 0.09 -0.55 7.97 8.10 2jmsA19 TRP 63 HA 0.00 0.17 0.42 -0.75 4.62 4.45 2jmsA19 TRP 63 HB2 -0.10 -0.25 0.13 -0.04 3.23 2.96 2jmsA19 TRP 63 HB3 0.00 0.27 0.00 -0.04 3.23 3.46 2jmsA19 TRP 63 HD1 -0.06 -0.06 0.02 -0.04 7.22 7.08 2jmsA19 TRP 63 HE1 -0.36 0.02 0.02 -0.04 10.20 9.84 2jmsA19 TRP 63 HE3 -0.24 0.03 -0.09 -0.04 7.59 7.25 2jmsA19 TRP 63 HZ2 -0.62 0.00 -0.00 -0.04 7.44 6.77 2jmsA19 TRP 63 HZ3 -0.21 0.00 -0.09 -0.04 7.13 6.79 2jmsA19 TRP 63 HH2 -0.32 0.00 -0.03 -0.04 7.19 6.81