============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 4 0.840 7.442 6.322 12.124 -99.200 -91.000 TYR 11 0.840 14.765 3.091 11.215 -99.200 -91.000 TYR 24 0.840 14.786 21.957 17.043 -99.200 -91.000 HIS 27 0.900 17.570 23.953 12.685 -99.200 -91.000 TYR 38 0.840 22.788 14.184 6.002 -99.200 -91.000 HIS 40 0.900 20.409 18.049 3.516 -99.200 -91.000 TYR 42 0.840 11.971 16.712 2.447 -99.200 -91.000 TRP 45 1.040 11.437 17.640 -5.085 -99.200 -91.000 TRP6 45 1.020 10.838 16.025 -6.688 -99.200 -91.000 PHE 48 1.000 7.659 12.274 0.493 -99.200 -91.000 PHE 50 1.000 6.842 15.585 5.170 -99.200 -91.000 TYR 56 0.840 8.114 20.395 6.063 -99.200 -91.000 TYR 57 0.840 15.698 23.171 9.003 -99.200 -91.000 TRP 59 1.040 19.805 13.386 12.794 -99.200 -91.000 TRP6 59 1.020 22.009 14.222 12.802 -99.200 -91.000 TYR 68 0.840 25.370 10.857 9.961 -99.200 -91.000 PHE 80 1.000 15.008 18.190 12.632 -99.200 -91.000 HIS 92 0.900 17.853 9.546 -0.452 -99.200 -91.000 PHE 100 1.000 14.785 11.776 0.807 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 7rntA1 ALA 1 HA -0.02 -0.07 0.17 -0.75 4.34 3.66 7rntA1 ALA 1 HB3 -0.02 0.00 -0.01 -0.04 1.41 1.34 7rntA1 CYS 2 H -0.03 0.11 0.05 -0.55 8.50 8.08 7rntA1 CYS 2 HA -0.01 0.13 0.74 -0.75 4.58 4.69 7rntA1 CYS 2 HB2 -0.03 -0.01 -0.15 -0.04 2.97 2.75 7rntA1 CYS 2 HB3 -0.00 -0.00 -0.02 -0.04 2.97 2.91 7rntA1 ASP 3 H 0.01 0.45 0.34 -0.55 8.40 8.65 7rntA1 ASP 3 HA -0.18 0.14 0.59 -0.75 4.63 4.43 7rntA1 ASP 3 HB2 0.03 -0.03 0.11 -0.04 2.71 2.78 7rntA1 ASP 3 HB3 -0.33 0.02 0.03 -0.04 2.70 2.38 7rntA1 TYR 4 H 0.10 0.40 0.12 -0.55 8.29 8.36 7rntA1 TYR 4 HA 0.02 0.16 0.63 -0.75 4.56 4.62 7rntA1 TYR 4 HB2 0.16 -0.08 -0.07 -0.04 3.06 3.03 7rntA1 TYR 4 HB3 0.07 -0.01 -0.17 -0.04 2.98 2.83 7rntA1 TYR 4 HD2 0.02 -0.01 -0.20 -0.04 7.15 6.91 7rntA1 TYR 4 HE2 -0.01 -0.02 -0.08 -0.04 6.85 6.70 7rntA1 THR 5 H 0.09 0.04 0.01 -0.55 8.28 7.87 7rntA1 THR 5 HA 0.00 0.41 1.05 -0.75 4.39 5.10 7rntA1 THR 5 HB 0.01 -0.11 0.13 -0.04 4.32 4.31 7rntA1 THR 5 HG23 -0.02 0.03 -0.24 -0.04 1.22 0.94 7rntA1 CYS 6 H 0.00 0.62 -0.01 -0.55 8.50 8.56 7rntA1 CYS 6 HA 0.05 0.16 0.78 -0.75 4.58 4.81 7rntA1 CYS 6 HB2 0.17 -0.05 0.10 -0.04 2.97 3.14 7rntA1 CYS 6 HB3 0.09 0.00 -0.05 -0.04 2.97 2.97 7rntA1 GLY 7 H 0.01 0.28 -0.05 -0.55 8.43 8.12 7rntA1 GLY 7 HA2 0.01 0.10 0.28 -0.51 4.01 3.89 7rntA1 GLY 7 HA3 0.01 -0.01 0.51 -0.51 4.01 4.01 7rntA1 SER 8 H -0.01 0.12 0.24 -0.55 8.46 8.26 7rntA1 SER 8 HA -0.03 0.27 0.87 -0.75 4.49 4.85 7rntA1 SER 8 HB2 -0.03 0.02 0.11 -0.04 3.95 4.00 7rntA1 SER 8 HB3 -0.02 0.03 -0.02 -0.04 3.93 3.88 7rntA1 ASN 9 H -0.05 0.48 -0.06 -0.55 8.53 8.35 7rntA1 ASN 9 HA -0.19 0.12 0.64 -0.75 4.76 4.58 7rntA1 ASN 9 HB2 -0.08 0.05 0.15 -0.04 2.88 2.96 7rntA1 ASN 9 HB3 -0.53 0.04 0.00 -0.04 2.79 2.26 7rntA1 ASN 9 HD21 0.03 -0.04 0.08 -0.04 7.03 7.05 7rntA1 ASN 9 HD22 0.09 0.00 0.07 -0.04 7.74 7.86 7rntA1 CYS 10 H -0.34 0.22 0.20 -0.55 8.50 8.03 7rntA1 CYS 10 HA -0.16 0.18 0.94 -0.75 4.58 4.78 7rntA1 CYS 10 HB2 -0.11 0.06 -0.02 -0.04 2.97 2.86 7rntA1 CYS 10 HB3 -0.13 0.00 0.14 -0.04 2.97 2.94 7rntA1 TYR 11 H 0.04 0.64 0.33 -0.55 8.29 8.74 7rntA1 TYR 11 HA 0.04 0.22 1.03 -0.75 4.56 5.10 7rntA1 TYR 11 HB2 0.14 -0.02 -0.02 -0.04 3.06 3.11 7rntA1 TYR 11 HB3 0.07 0.01 -0.04 -0.04 2.98 2.98 7rntA1 TYR 11 HD2 0.02 0.00 -0.16 -0.04 7.15 6.97 7rntA1 TYR 11 HE2 -0.01 0.08 -0.30 -0.04 6.85 6.58 7rntA1 SER 12 H 0.19 0.17 0.21 -0.55 8.46 8.48 7rntA1 SER 12 HA 0.09 0.18 0.93 -0.75 4.49 4.93 7rntA1 SER 12 HB2 0.05 0.03 0.20 -0.04 3.95 4.19 7rntA1 SER 12 HB3 0.06 0.19 0.10 -0.04 3.93 4.24 7rntA1 SER 13 H 0.07 0.27 0.19 -0.55 8.46 8.45 7rntA1 SER 13 HA 0.20 0.11 0.40 -0.75 4.49 4.45 7rntA1 SER 13 HB2 0.05 0.01 0.15 -0.04 3.95 4.11 7rntA1 SER 13 HB3 0.07 0.06 0.03 -0.04 3.93 4.05 7rntA1 SER 14 H 0.05 0.11 -0.14 -0.55 8.46 7.95 7rntA1 SER 14 HA 0.03 0.10 0.38 -0.75 4.49 4.25 7rntA1 SER 14 HB2 0.03 0.08 0.03 -0.04 3.95 4.05 7rntA1 SER 14 HB3 0.03 0.04 0.09 -0.04 3.93 4.05 7rntA1 ASP 15 H 0.08 0.10 -0.37 -0.55 8.40 7.66 7rntA1 ASP 15 HA 0.05 0.13 0.42 -0.75 4.63 4.48 7rntA1 ASP 15 HB2 0.15 0.13 0.17 -0.04 2.71 3.11 7rntA1 ASP 15 HB3 0.07 0.04 -0.05 -0.04 2.70 2.72 7rntA1 VAL 16 H 0.05 0.36 -0.16 -0.55 8.24 7.94 7rntA1 VAL 16 HA -0.12 0.02 0.42 -0.75 4.13 3.70 7rntA1 VAL 16 HB 0.02 0.12 0.16 -0.04 2.12 2.37 7rntA1 VAL 16 HG13 -0.18 -0.00 -0.12 -0.04 0.97 0.62 7rntA1 VAL 16 HG23 -0.25 0.02 -0.09 -0.04 0.95 0.59 7rntA1 SER 17 H 0.01 0.65 -0.04 -0.55 8.46 8.53 7rntA1 SER 17 HA -0.03 0.01 0.33 -0.75 4.49 4.05 7rntA1 SER 17 HB2 0.00 0.04 0.12 -0.04 3.95 4.07 7rntA1 SER 17 HB3 -0.02 0.00 -0.01 -0.04 3.93 3.86 7rntA1 THR 18 H 0.01 0.46 -0.24 -0.55 8.28 7.96 7rntA1 THR 18 HA -0.01 0.04 0.47 -0.75 4.39 4.14 7rntA1 THR 18 HB 0.03 0.08 0.13 -0.04 4.32 4.52 7rntA1 THR 18 HG23 0.04 -0.01 -0.07 -0.04 1.22 1.14 7rntA1 ALA 19 H 0.03 0.47 -0.12 -0.55 8.40 8.24 7rntA1 ALA 19 HA 0.27 0.01 0.45 -0.75 4.34 4.32 7rntA1 ALA 19 HB3 0.12 0.03 0.10 -0.04 1.41 1.63 7rntA1 GLN 20 H -0.01 0.66 -0.10 -0.55 8.47 8.47 7rntA1 GLN 20 HA -0.10 -0.01 0.31 -0.75 4.36 3.80 7rntA1 GLN 20 HB2 -0.05 -0.00 0.02 -0.04 2.15 2.07 7rntA1 GLN 20 HB3 -0.10 0.10 0.07 -0.04 2.02 2.04 7rntA1 GLN 20 HG2 -0.30 0.02 -0.30 -0.04 2.40 1.78 7rntA1 GLN 20 HG3 -0.20 -0.06 -0.11 -0.04 2.39 1.99 7rntA1 GLN 20 HE21 -0.09 -0.00 -0.27 -0.04 6.97 6.56 7rntA1 GLN 20 HE22 -0.21 -0.01 -0.28 -0.04 7.69 7.15 7rntA1 ALA 21 H -0.11 0.54 -0.21 -0.55 8.40 8.08 7rntA1 ALA 21 HA -0.17 0.01 0.42 -0.75 4.34 3.84 7rntA1 ALA 21 HB3 -0.08 0.03 0.10 -0.04 1.41 1.42 7rntA1 ALA 22 H -0.15 0.42 -0.24 -0.55 8.40 7.89 7rntA1 ALA 22 HA -0.19 0.04 0.52 -0.75 4.34 3.96 7rntA1 ALA 22 HB3 -0.03 0.02 0.11 -0.04 1.41 1.47 7rntA1 GLY 23 H -0.82 0.57 -0.04 -0.55 8.43 7.59 7rntA1 GLY 23 HA2 -1.65 0.04 0.37 -0.51 4.01 2.26 7rntA1 GLY 23 HA3 -0.95 0.03 0.27 -0.51 4.01 2.85 7rntA1 TYR 24 H -0.57 0.70 -0.10 -0.55 8.29 7.76 7rntA1 TYR 24 HA -0.46 0.03 0.40 -0.75 4.56 3.77 7rntA1 TYR 24 HB2 -0.84 0.01 0.05 -0.04 3.06 2.24 7rntA1 TYR 24 HB3 -0.37 0.04 0.04 -0.04 2.98 2.65 7rntA1 TYR 24 HD2 -0.21 0.00 -0.12 -0.04 7.15 6.78 7rntA1 TYR 24 HE2 0.06 0.03 -0.05 -0.04 6.85 6.85 7rntA1 LYS 25 H -0.22 0.45 -0.29 -0.55 8.42 7.81 7rntA1 LYS 25 HA -0.11 -0.00 0.40 -0.75 4.32 3.85 7rntA1 LYS 25 HB2 -0.09 0.01 0.13 -0.04 1.87 1.88 7rntA1 LYS 25 HB3 -0.16 0.15 0.17 -0.04 1.79 1.91 7rntA1 LEU 26 H -0.29 0.47 -0.13 -0.55 8.37 7.87 7rntA1 LEU 26 HA -0.11 -0.02 0.39 -0.75 4.35 3.86 7rntA1 LEU 26 HB2 -0.27 0.09 0.16 -0.04 1.64 1.58 7rntA1 LEU 26 HB3 -0.04 0.22 -0.05 -0.04 1.64 1.74 7rntA1 LEU 26 HG -0.18 0.00 0.01 -0.04 1.64 1.44 7rntA1 LEU 26 HD13 -0.14 -0.01 -0.09 -0.04 0.93 0.66 7rntA1 LEU 26 HD23 0.00 -0.03 -0.13 -0.04 0.89 0.69 7rntA1 HIS 27 H -0.17 0.44 -0.22 -0.55 8.41 7.91 7rntA1 HIS 27 HA -0.19 0.06 0.41 -0.75 4.63 4.15 7rntA1 HIS 27 HB2 -0.16 0.00 0.07 -0.04 3.26 3.13 7rntA1 HIS 27 HB3 -0.59 0.15 0.19 -0.04 3.20 2.91 7rntA1 HIS 27 HD2 -0.76 0.03 -0.08 -0.04 6.97 6.11 7rntA1 HIS 27 HE1 -0.60 -0.05 -0.07 -0.04 7.75 6.98 7rntA1 GLU 28 H -0.40 0.55 -0.10 -0.55 8.60 8.11 7rntA1 GLU 28 HA -0.39 -0.01 0.40 -0.75 4.29 3.54 7rntA1 GLU 28 HB2 -0.20 0.15 0.19 -0.04 2.09 2.19 7rntA1 GLU 28 HB3 -0.13 -0.06 -0.05 -0.04 1.99 1.70 7rntA1 GLU 28 HG2 -0.12 -0.04 0.05 -0.04 2.34 2.18 7rntA1 GLU 28 HG3 -0.53 0.09 0.04 -0.04 2.34 1.90 7rntA1 ASP 29 H -0.17 0.43 -0.30 -0.55 8.40 7.81 7rntA1 ASP 29 HA -0.10 0.05 0.62 -0.75 4.63 4.45 7rntA1 ASP 29 HB2 -0.08 0.05 0.10 -0.04 2.71 2.74 7rntA1 ASP 29 HB3 -0.06 -0.08 0.12 -0.04 2.70 2.64 7rntA1 GLY 30 H -0.20 0.42 -0.56 -0.55 8.43 7.55 7rntA1 GLY 30 HA2 -0.11 0.02 0.30 -0.51 4.01 3.71 7rntA1 GLY 30 HA3 -0.08 -0.05 0.39 -0.51 4.01 3.76 7rntA1 GLU 31 H -0.05 0.65 -0.05 -0.55 8.60 8.60 7rntA1 GLU 31 HA 0.02 0.13 0.94 -0.75 4.29 4.62 7rntA1 GLU 31 HB2 -0.02 0.07 -0.17 -0.04 2.09 1.93 7rntA1 GLU 31 HB3 -0.02 -0.04 -0.01 -0.04 1.99 1.88 7rntA1 GLU 31 HG2 0.02 -0.07 -0.04 -0.04 2.34 2.20 7rntA1 GLU 31 HG3 0.05 0.07 -0.07 -0.04 2.34 2.35 7rntA1 THR 32 H 0.07 0.18 0.17 -0.55 8.28 8.16 7rntA1 THR 32 HA 0.21 0.37 0.77 -0.75 4.39 4.99 7rntA1 THR 32 HB 0.19 -0.09 -0.26 -0.04 4.32 4.12 7rntA1 THR 32 HG23 0.13 0.03 -0.41 -0.04 1.22 0.93 7rntA1 VAL 33 H 0.38 0.70 0.31 -0.55 8.24 9.08 7rntA1 VAL 33 HA 0.15 0.16 0.87 -0.75 4.13 4.56 7rntA1 VAL 33 HB 0.09 -0.10 -0.07 -0.04 2.12 2.00 7rntA1 VAL 33 HG13 0.14 0.01 -0.19 -0.04 0.97 0.89 7rntA1 VAL 33 HG23 0.52 0.03 -0.12 -0.04 0.95 1.34 7rntA1 GLY 34 H 0.11 0.15 0.11 -0.55 8.43 8.25 7rntA1 GLY 34 HA2 0.16 -0.07 0.46 -0.51 4.01 4.04 7rntA1 GLY 34 HA3 0.39 0.16 0.59 -0.51 4.01 4.64 7rntA1 SER 35 H 0.15 0.13 0.17 -0.55 8.46 8.36 7rntA1 SER 35 HA 0.06 0.14 0.43 -0.75 4.49 4.37 7rntA1 SER 35 HB2 0.05 0.06 0.10 -0.04 3.95 4.12 7rntA1 SER 35 HB3 0.07 -0.04 0.15 -0.04 3.93 4.07 7rntA1 ASN 36 H 0.12 0.02 -0.27 -0.55 8.53 7.86 7rntA1 ASN 36 HA -0.05 0.18 0.63 -0.75 4.76 4.77 7rntA1 ASN 36 HB2 -0.18 -0.02 -0.03 -0.04 2.88 2.60 7rntA1 ASN 36 HB3 -0.23 0.06 0.10 -0.04 2.79 2.68 7rntA1 ASN 36 HD21 0.10 -0.02 -0.02 -0.04 7.03 7.05 7rntA1 ASN 36 HD22 0.26 0.04 -0.02 -0.04 7.74 7.97 7rntA1 SER 37 H 0.04 0.34 -0.72 -0.55 8.46 7.58 7rntA1 SER 37 HA 0.12 0.05 0.13 -0.75 4.49 4.04 7rntA1 SER 37 HB2 0.01 0.04 -0.11 -0.04 3.95 3.85 7rntA1 SER 37 HB3 0.08 0.01 -0.04 -0.04 3.93 3.94 7rntA1 TYR 38 H 0.38 0.56 0.18 -0.55 8.29 8.86 7rntA1 TYR 38 HA 0.30 0.13 0.65 -0.75 4.56 4.89 7rntA1 TYR 38 HB2 0.23 -0.04 0.09 -0.04 3.06 3.31 7rntA1 TYR 38 HB3 0.39 0.01 0.16 -0.04 2.98 3.49 7rntA1 TYR 38 HD2 -0.02 0.07 -0.03 -0.04 7.15 7.12 7rntA1 TYR 38 HE2 -0.03 -0.06 -0.09 -0.04 6.85 6.62 7rntA1 PRO 39 HA 0.60 0.15 0.56 -0.51 4.44 5.24 7rntA1 PRO 39 HB2 0.25 -0.02 -0.09 -0.04 2.28 2.38 7rntA1 PRO 39 HB3 0.51 -0.05 -0.01 -0.04 2.02 2.43 7rntA1 PRO 39 HG2 0.16 0.01 0.04 -0.04 2.03 2.20 7rntA1 PRO 39 HG3 0.05 0.15 0.15 -0.04 2.03 2.34 7rntA1 PRO 39 HD2 0.20 0.31 0.27 -0.04 3.68 4.42 7rntA1 PRO 39 HD3 0.17 0.03 0.35 -0.04 3.65 4.16 7rntA1 HIS 40 H 0.12 0.34 0.36 -0.55 8.41 8.68 7rntA1 HIS 40 HA 0.23 0.20 0.90 -0.75 4.63 5.21 7rntA1 HIS 40 HB2 0.09 -0.15 0.23 -0.04 3.26 3.40 7rntA1 HIS 40 HB3 0.05 0.44 0.07 -0.04 3.20 3.71 7rntA1 HIS 40 HD2 -0.53 0.26 -0.12 -0.04 6.97 6.53 7rntA1 HIS 40 HE1 0.26 -0.08 -0.03 -0.04 7.75 7.86 7rntA1 LYS 41 H 0.31 0.13 0.18 -0.55 8.42 8.49 7rntA1 LYS 41 HA -0.13 0.17 0.56 -0.75 4.32 4.17 7rntA1 LYS 41 HB2 0.12 -0.01 0.17 -0.04 1.87 2.12 7rntA1 LYS 41 HB3 0.04 -0.04 -0.08 -0.04 1.79 1.66 7rntA1 TYR 42 H -0.03 0.63 0.23 -0.55 8.29 8.57 7rntA1 TYR 42 HA 0.13 0.18 0.88 -0.75 4.56 5.00 7rntA1 TYR 42 HB2 -0.05 0.06 -0.20 -0.04 3.06 2.83 7rntA1 TYR 42 HB3 -0.05 -0.07 -0.29 -0.04 2.98 2.53 7rntA1 TYR 42 HD2 0.04 0.01 -0.18 -0.04 7.15 6.97 7rntA1 TYR 42 HE2 0.06 -0.01 -0.18 -0.04 6.85 6.67 7rntA1 ASN 43 H -0.29 0.22 0.07 -0.55 8.53 7.99 7rntA1 ASN 43 HA -0.13 0.10 0.79 -0.75 4.76 4.77 7rntA1 ASN 43 HB2 0.06 0.02 0.13 -0.04 2.88 3.05 7rntA1 ASN 43 HB3 0.03 0.01 0.04 -0.04 2.79 2.83 7rntA1 ASN 43 HD21 -0.02 0.03 -0.08 -0.04 7.03 6.92 7rntA1 ASN 43 HD22 -0.02 -0.01 -0.00 -0.04 7.74 7.66 7rntA1 ASN 44 H -0.05 0.22 0.08 -0.55 8.53 8.23 7rntA1 ASN 44 HA -0.48 0.15 0.72 -0.75 4.76 4.40 7rntA1 ASN 44 HB2 0.17 0.05 0.03 -0.04 2.88 3.09 7rntA1 ASN 44 HB3 0.05 0.07 0.18 -0.04 2.79 3.04 7rntA1 ASN 44 HD21 -0.44 0.43 0.04 -0.04 7.03 7.02 7rntA1 ASN 44 HD22 -0.05 0.04 0.05 -0.04 7.74 7.74 7rntA1 TRP 45 H -0.10 0.41 -0.34 -0.55 7.97 7.40 7rntA1 TRP 45 HA -0.11 0.13 0.40 -0.75 4.62 4.29 7rntA1 TRP 45 HB2 -0.07 0.04 0.07 -0.04 3.23 3.23 7rntA1 TRP 45 HB3 -0.09 -0.02 0.02 -0.04 3.23 3.09 7rntA1 TRP 45 HD1 -0.11 0.01 0.03 -0.04 7.22 7.11 7rntA1 TRP 45 HE1 0.02 0.03 0.01 -0.04 10.20 10.22 7rntA1 TRP 45 HE3 -0.06 0.02 -0.25 -0.04 7.59 7.25 7rntA1 TRP 45 HZ2 0.03 -0.00 -0.02 -0.04 7.44 7.40 7rntA1 TRP 45 HZ3 -0.03 0.02 -0.05 -0.04 7.13 7.02 7rntA1 TRP 45 HH2 0.00 -0.01 -0.02 -0.04 7.19 7.13 7rntA1 GLU 46 H -1.01 0.05 -0.25 -0.55 8.60 6.84 7rntA1 GLU 46 HA -0.53 0.15 0.49 -0.75 4.29 3.65 7rntA1 GLU 46 HB2 -1.36 -0.07 0.00 -0.04 2.09 0.62 7rntA1 GLU 46 HB3 -0.73 0.05 0.03 -0.04 1.99 1.30 7rntA1 GLU 46 HG2 -1.00 0.05 0.03 -0.04 2.34 1.37 7rntA1 GLU 46 HG3 -2.49 -0.07 -0.02 -0.04 2.34 -0.27 7rntA1 GLY 47 H -0.41 0.26 -0.46 -0.55 8.43 7.28 7rntA1 GLY 47 HA2 -0.18 0.09 0.25 -0.51 4.01 3.66 7rntA1 GLY 47 HA3 -0.14 0.08 0.37 -0.51 4.01 3.81 7rntA1 PHE 48 H -0.69 -0.06 -0.13 -0.55 8.34 6.91 7rntA1 PHE 48 HA -0.27 0.10 0.33 -0.75 4.62 4.03 7rntA1 PHE 48 HB2 -1.40 -0.04 -0.08 -0.04 3.15 1.59 7rntA1 PHE 48 HB3 -0.51 0.03 -0.06 -0.04 3.06 2.48 7rntA1 PHE 48 HD2 -0.28 0.04 -0.15 -0.04 7.28 6.86 7rntA1 PHE 48 HE2 -0.14 0.05 -0.15 -0.04 7.38 7.10 7rntA1 PHE 48 HZ 0.00 0.04 -0.51 -0.04 7.32 6.81 7rntA1 ASP 49 H -0.05 0.11 0.10 -0.55 8.40 8.01 7rntA1 ASP 49 HA -0.04 0.20 0.63 -0.75 4.63 4.65 7rntA1 ASP 49 HB2 -0.01 0.06 0.06 -0.04 2.71 2.78 7rntA1 ASP 49 HB3 -0.01 -0.04 0.18 -0.04 2.70 2.80 7rntA1 PHE 50 H -0.09 0.45 0.05 -0.55 8.34 8.20 7rntA1 PHE 50 HA -0.02 0.17 0.71 -0.75 4.62 4.73 7rntA1 PHE 50 HB2 -0.05 0.05 0.09 -0.04 3.15 3.21 7rntA1 PHE 50 HB3 -0.06 -0.05 0.05 -0.04 3.06 2.96 7rntA1 PHE 50 HD2 -0.52 0.10 -0.16 -0.04 7.28 6.65 7rntA1 PHE 50 HE2 -0.16 -0.04 -0.21 -0.04 7.38 6.93 7rntA1 PHE 50 HZ -0.20 -0.02 -0.23 -0.04 7.32 6.83 7rntA1 SER 51 H 0.16 0.21 0.19 -0.55 8.46 8.47 7rntA1 SER 51 HA 0.11 0.15 0.59 -0.75 4.49 4.58 7rntA1 SER 51 HB2 0.06 -0.02 0.14 -0.04 3.95 4.09 7rntA1 SER 51 HB3 0.07 0.04 0.07 -0.04 3.93 4.07 7rntA1 VAL 52 H 0.20 0.07 -0.29 -0.55 8.24 7.66 7rntA1 VAL 52 HA 0.10 0.10 0.73 -0.75 4.13 4.31 7rntA1 VAL 52 HB 0.09 -0.02 -0.03 -0.04 2.12 2.12 7rntA1 VAL 52 HG13 0.17 0.00 -0.27 -0.04 0.97 0.83 7rntA1 VAL 52 HG23 0.05 -0.00 -0.12 -0.04 0.95 0.84 7rntA1 SER 53 H 0.07 0.08 0.09 -0.55 8.46 8.16 7rntA1 SER 53 HA 0.09 0.15 0.66 -0.75 4.49 4.63 7rntA1 SER 53 HB2 -0.03 0.05 0.11 -0.04 3.95 4.05 7rntA1 SER 53 HB3 0.03 -0.00 0.06 -0.04 3.93 3.98 7rntA1 SER 54 H -0.22 0.07 0.13 -0.55 8.46 7.88 7rntA1 SER 54 HA -1.16 0.16 0.17 -0.75 4.49 2.90 7rntA1 SER 54 HB2 -0.39 -0.05 0.17 -0.04 3.95 3.64 7rntA1 SER 54 HB3 -0.87 0.01 0.07 -0.04 3.93 3.10 7rntA1 PRO 55 HA -0.35 0.03 0.42 -0.51 4.44 4.03 7rntA1 PRO 55 HB2 -0.35 0.09 -0.08 -0.04 2.28 1.90 7rntA1 PRO 55 HB3 -0.21 0.03 0.13 -0.04 2.02 1.94 7rntA1 PRO 55 HG2 0.11 0.06 0.08 -0.04 2.03 2.24 7rntA1 PRO 55 HG3 -0.01 0.04 0.09 -0.04 2.03 2.12 7rntA1 PRO 55 HD2 0.01 0.03 0.30 -0.04 3.68 3.99 7rntA1 PRO 55 HD3 -0.04 0.13 0.24 -0.04 3.65 3.94 7rntA1 TYR 56 H -0.29 0.22 0.27 -0.55 8.29 7.95 7rntA1 TYR 56 HA -0.15 0.29 0.96 -0.75 4.56 4.91 7rntA1 TYR 56 HB2 0.14 0.09 0.04 -0.04 3.06 3.29 7rntA1 TYR 56 HB3 -0.09 0.01 -0.03 -0.04 2.98 2.83 7rntA1 TYR 56 HD2 0.03 0.03 -0.15 -0.04 7.15 7.01 7rntA1 TYR 56 HE2 0.11 0.03 -0.23 -0.04 6.85 6.71 7rntA1 TYR 57 H -0.24 0.72 0.39 -0.55 8.29 8.62 7rntA1 TYR 57 HA -0.10 0.18 0.87 -0.75 4.56 4.76 7rntA1 TYR 57 HB2 -1.16 -0.02 -0.07 -0.04 3.06 1.77 7rntA1 TYR 57 HB3 -0.31 0.05 -0.11 -0.04 2.98 2.57 7rntA1 TYR 57 HD2 -0.13 0.03 -0.38 -0.04 7.15 6.62 7rntA1 TYR 57 HE2 0.04 -0.03 -0.17 -0.04 6.85 6.65 7rntA1 GLU 58 H -0.02 0.71 0.28 -0.55 8.60 9.02 7rntA1 GLU 58 HA -0.18 0.34 1.17 -0.75 4.29 4.86 7rntA1 GLU 58 HB2 -0.16 -0.03 -0.05 -0.04 2.09 1.81 7rntA1 GLU 58 HB3 -0.20 -0.07 -0.12 -0.04 1.99 1.56 7rntA1 GLU 58 HG2 -0.14 0.16 -0.07 -0.04 2.34 2.25 7rntA1 GLU 58 HG3 -0.22 -0.06 -0.03 -0.04 2.34 1.98 7rntA1 TRP 59 H 0.08 0.51 0.33 -0.55 7.97 8.34 7rntA1 TRP 59 HA -0.03 0.15 0.81 -0.75 4.62 4.80 7rntA1 TRP 59 HB2 0.30 0.04 -0.11 -0.04 3.23 3.41 7rntA1 TRP 59 HB3 0.22 -0.05 0.02 -0.04 3.23 3.39 7rntA1 TRP 59 HD1 0.01 -0.17 -0.23 -0.04 7.22 6.79 7rntA1 TRP 59 HE1 0.03 -0.13 0.12 -0.04 10.20 10.19 7rntA1 TRP 59 HE3 0.24 -0.05 -0.06 -0.04 7.59 7.68 7rntA1 TRP 59 HZ2 0.12 0.02 0.01 -0.04 7.44 7.55 7rntA1 TRP 59 HZ3 0.29 0.17 -0.29 -0.04 7.13 7.26 7rntA1 TRP 59 HH2 0.16 0.04 -0.09 -0.04 7.19 7.27 7rntA1 PRO 60 HA -0.53 0.24 0.69 -0.51 4.44 4.33 7rntA1 PRO 60 HB2 -1.02 -0.09 -0.03 -0.04 2.28 1.11 7rntA1 PRO 60 HB3 -0.85 0.27 0.14 -0.04 2.02 1.53 7rntA1 PRO 60 HG2 -2.57 -0.03 0.05 -0.04 2.03 -0.56 7rntA1 PRO 60 HG3 -2.05 0.05 0.04 -0.04 2.03 0.04 7rntA1 PRO 60 HD2 -2.04 0.10 0.19 -0.04 3.68 1.89 7rntA1 PRO 60 HD3 -1.14 0.15 0.17 -0.04 3.65 2.79 7rntA1 ILE 61 H -0.31 0.53 0.17 -0.55 8.25 8.08 7rntA1 ILE 61 HA -0.18 0.11 0.78 -0.75 4.18 4.14 7rntA1 ILE 61 HB -0.22 0.03 -0.07 -0.04 1.89 1.58 7rntA1 ILE 61 HG12 -0.57 0.04 -0.24 -0.04 1.49 0.67 7rntA1 ILE 61 HG13 -0.20 0.06 0.01 -0.04 1.21 1.04 7rntA1 ILE 61 HG23 -0.47 -0.03 -0.23 -0.04 0.93 0.16 7rntA1 ILE 61 HD13 -0.60 -0.03 -0.22 -0.04 0.88 -0.01 7rntA1 LEU 62 H -0.05 0.27 0.08 -0.55 8.37 8.12 7rntA1 LEU 62 HA 0.02 0.18 0.91 -0.75 4.35 4.70 7rntA1 LEU 62 HB2 0.05 0.21 0.07 -0.04 1.64 1.92 7rntA1 LEU 62 HB3 0.05 -0.15 0.01 -0.04 1.64 1.51 7rntA1 LEU 62 HG -0.02 0.00 -0.18 -0.04 1.64 1.41 7rntA1 LEU 62 HD13 0.10 0.01 -0.21 -0.04 0.93 0.78 7rntA1 LEU 62 HD23 -0.03 0.03 -0.15 -0.04 0.89 0.70 7rntA1 SER 63 H 0.11 0.17 0.17 -0.55 8.46 8.36 7rntA1 SER 63 HA 0.18 0.10 0.33 -0.75 4.49 4.34 7rntA1 SER 63 HB2 -0.03 0.05 0.10 -0.04 3.95 4.03 7rntA1 SER 63 HB3 0.04 -0.02 0.16 -0.04 3.93 4.06 7rntA1 SER 64 H 0.07 0.00 -0.31 -0.55 8.46 7.68 7rntA1 SER 64 HA 0.04 0.14 0.41 -0.75 4.49 4.32 7rntA1 SER 64 HB2 0.03 0.06 0.08 -0.04 3.95 4.09 7rntA1 SER 64 HB3 0.03 -0.01 0.06 -0.04 3.93 3.98 7rntA1 GLY 65 H 0.11 0.45 -0.33 -0.55 8.43 8.12 7rntA1 GLY 65 HA2 0.10 -0.01 0.30 -0.51 4.01 3.89 7rntA1 GLY 65 HA3 0.07 0.16 0.69 -0.51 4.01 4.42 7rntA1 ASP 66 H 0.06 -0.07 -0.41 -0.55 8.40 7.43 7rntA1 ASP 66 HA 0.05 0.15 0.51 -0.75 4.63 4.59 7rntA1 ASP 66 HB2 0.04 -0.09 -0.09 -0.04 2.71 2.53 7rntA1 ASP 66 HB3 0.04 0.11 -0.02 -0.04 2.70 2.79 7rntA1 VAL 67 H 0.07 0.14 0.11 -0.55 8.24 8.01 7rntA1 VAL 67 HA 0.17 0.06 0.62 -0.75 4.13 4.22 7rntA1 VAL 67 HB 0.11 -0.03 0.09 -0.04 2.12 2.26 7rntA1 VAL 67 HG13 0.33 0.03 -0.10 -0.04 0.97 1.19 7rntA1 VAL 67 HG23 0.12 0.01 -0.07 -0.04 0.95 0.97 7rntA1 TYR 68 H 0.20 0.17 0.14 -0.55 8.29 8.26 7rntA1 TYR 68 HA -0.09 -0.01 0.36 -0.75 4.56 4.07 7rntA1 TYR 68 HB2 -0.52 0.04 0.04 -0.04 3.06 2.58 7rntA1 TYR 68 HB3 -1.00 0.05 0.12 -0.04 2.98 2.11 7rntA1 TYR 68 HD2 -0.65 0.04 -0.09 -0.04 7.15 6.41 7rntA1 TYR 68 HE2 0.00 0.14 -0.49 -0.04 6.85 6.47 7rntA1 SER 69 H -0.47 0.17 0.16 -0.55 8.46 7.78 7rntA1 SER 69 HA -0.14 0.22 0.82 -0.75 4.49 4.64 7rntA1 SER 69 HB2 -0.05 -0.03 0.16 -0.04 3.95 3.99 7rntA1 SER 69 HB3 -0.02 0.09 -0.14 -0.04 3.93 3.82 7rntA1 GLY 70 H -1.90 0.11 -0.03 -0.55 8.43 6.07 7rntA1 GLY 70 HA2 -0.21 -0.05 0.28 -0.51 4.01 3.52 7rntA1 GLY 70 HA3 -0.16 0.20 0.90 -0.51 4.01 4.44 7rntA1 GLY 71 H 0.04 0.03 0.16 -0.55 8.43 8.11 7rntA1 GLY 71 HA2 0.06 0.01 0.37 -0.51 4.01 3.94 7rntA1 GLY 71 HA3 0.03 0.17 0.54 -0.51 4.01 4.25 7rntA1 SER 72 H 0.08 0.09 0.16 -0.55 8.46 8.24 7rntA1 SER 72 HA 0.10 0.11 0.50 -0.75 4.49 4.45 7rntA1 SER 72 HB2 0.05 0.02 0.14 -0.04 3.95 4.11 7rntA1 SER 72 HB3 0.05 -0.00 0.15 -0.04 3.93 4.09 7rntA1 PRO 73 HA -0.42 0.11 0.49 -0.51 4.44 4.11 7rntA1 PRO 73 HB2 -0.49 0.09 -0.01 -0.04 2.28 1.83 7rntA1 PRO 73 HB3 -0.86 -0.00 0.06 -0.04 2.02 1.17 7rntA1 PRO 73 HG2 0.01 0.13 0.04 -0.04 2.03 2.17 7rntA1 PRO 73 HG3 0.14 -0.01 0.05 -0.04 2.03 2.17 7rntA1 PRO 73 HD2 0.04 0.03 0.23 -0.04 3.68 3.94 7rntA1 PRO 73 HD3 0.12 0.20 0.26 -0.04 3.65 4.19 7rntA1 GLY 74 H -0.02 0.00 -0.18 -0.55 8.43 7.68 7rntA1 GLY 74 HA2 -0.00 -0.00 0.30 -0.51 4.01 3.80 7rntA1 GLY 74 HA3 -0.03 0.03 0.46 -0.51 4.01 3.96 7rntA1 ALA 75 H 0.03 0.04 0.23 -0.55 8.40 8.15 7rntA1 ALA 75 HA 0.17 0.33 0.96 -0.75 4.34 5.04 7rntA1 ALA 75 HB3 0.09 -0.06 0.09 -0.04 1.41 1.49 7rntA1 ASP 76 H -0.01 0.10 0.16 -0.55 8.40 8.10 7rntA1 ASP 76 HA -0.01 0.26 1.14 -0.75 4.63 5.27 7rntA1 ASP 76 HB2 -0.00 0.23 0.18 -0.04 2.71 3.07 7rntA1 ASP 76 HB3 -0.03 0.02 0.05 -0.04 2.70 2.70 7rntA1 ARG 77 H -0.13 0.75 0.43 -0.55 8.46 8.96 7rntA1 ARG 77 HA -0.23 0.17 0.98 -0.75 4.34 4.50 7rntA1 ARG 77 HB2 -0.33 -0.09 -0.15 -0.04 1.90 1.30 7rntA1 ARG 77 HB3 -0.22 0.02 -0.10 -0.04 1.80 1.46 7rntA1 ARG 77 HG2 0.00 -0.04 -0.56 -0.04 1.67 1.03 7rntA1 ARG 77 HG3 0.04 0.00 -0.24 -0.04 1.67 1.43 7rntA1 ARG 77 HD2 -0.21 -0.05 -0.35 -0.04 3.22 2.57 7rntA1 ARG 77 HD3 -0.31 0.15 -0.25 -0.04 3.22 2.77 7rntA1 VAL 78 H -0.10 0.72 0.35 -0.55 8.24 8.66 7rntA1 VAL 78 HA -0.22 0.12 0.97 -0.75 4.13 4.24 7rntA1 VAL 78 HB -0.01 0.02 0.00 -0.04 2.12 2.10 7rntA1 VAL 78 HG13 -0.18 -0.01 -0.03 -0.04 0.97 0.71 7rntA1 VAL 78 HG23 0.25 0.04 -0.09 -0.04 0.95 1.11 7rntA1 VAL 79 H -0.26 0.80 0.41 -0.55 8.24 8.64 7rntA1 VAL 79 HA -0.32 0.43 1.17 -0.75 4.13 4.65 7rntA1 VAL 79 HB -0.71 -0.10 0.05 -0.04 2.12 1.32 7rntA1 VAL 79 HG13 -0.53 0.00 -0.18 -0.04 0.97 0.22 7rntA1 VAL 79 HG23 -0.69 -0.00 -0.29 -0.04 0.95 -0.08 7rntA1 PHE 80 H -0.58 0.65 0.35 -0.55 8.34 8.20 7rntA1 PHE 80 HA -0.06 0.15 1.03 -0.75 4.62 4.98 7rntA1 PHE 80 HB2 0.00 0.00 -0.02 -0.04 3.15 3.09 7rntA1 PHE 80 HB3 -0.04 -0.07 -0.15 -0.04 3.06 2.76 7rntA1 PHE 80 HD2 0.11 0.07 -0.26 -0.04 7.28 7.16 7rntA1 PHE 80 HE2 -0.12 0.01 -0.19 -0.04 7.38 7.04 7rntA1 PHE 80 HZ -0.10 0.10 -0.31 -0.04 7.32 6.96 7rntA1 ASN 81 H 0.22 0.34 0.23 -0.55 8.53 8.78 7rntA1 ASN 81 HA 0.17 0.32 1.15 -0.75 4.76 5.64 7rntA1 ASN 81 HB2 0.00 0.23 0.26 -0.04 2.88 3.34 7rntA1 ASN 81 HB3 0.17 -0.03 -0.02 -0.04 2.79 2.87 7rntA1 ASN 81 HD21 0.05 -0.08 -0.01 -0.04 7.03 6.96 7rntA1 ASN 81 HD22 0.06 0.45 0.04 -0.04 7.74 8.25 7rntA1 GLU 82 H 0.15 0.40 0.14 -0.55 8.60 8.74 7rntA1 GLU 82 HA 0.38 0.10 0.36 -0.75 4.29 4.37 7rntA1 GLU 82 HB2 0.17 0.07 0.12 -0.04 2.09 2.41 7rntA1 GLU 82 HB3 0.14 0.00 -0.01 -0.04 1.99 2.08 7rntA1 GLU 82 HG2 0.16 -0.00 0.03 -0.04 2.34 2.49 7rntA1 GLU 82 HG3 0.21 0.01 0.04 -0.04 2.34 2.56 7rntA1 ASN 83 H 0.12 0.03 -0.36 -0.55 8.53 7.78 7rntA1 ASN 83 HA 0.06 0.28 0.82 -0.75 4.76 5.17 7rntA1 ASN 83 HB2 0.04 -0.03 0.02 -0.04 2.88 2.87 7rntA1 ASN 83 HB3 -0.00 -0.00 0.07 -0.04 2.79 2.81 7rntA1 ASN 83 HD21 0.01 0.00 0.00 -0.04 7.03 7.00 7rntA1 ASN 83 HD22 -0.01 -0.01 0.03 -0.04 7.74 7.71 7rntA1 ASN 84 H 0.04 0.52 -0.43 -0.55 8.53 8.11 7rntA1 ASN 84 HA -0.36 0.06 0.23 -0.75 4.76 3.93 7rntA1 ASN 84 HB2 -1.87 0.03 -0.15 -0.04 2.88 0.86 7rntA1 ASN 84 HB3 -0.51 0.13 0.02 -0.04 2.79 2.39 7rntA1 ASN 84 HD21 -0.28 -0.04 -0.02 -0.04 7.03 6.64 7rntA1 ASN 84 HD22 -0.34 0.02 0.01 -0.04 7.74 7.39 7rntA1 GLN 85 H 0.03 -0.03 -0.21 -0.55 8.47 7.71 7rntA1 GLN 85 HA -0.04 0.21 0.76 -0.75 4.36 4.54 7rntA1 GLN 85 HB2 0.04 -0.11 -0.02 -0.04 2.15 2.02 7rntA1 GLN 85 HB3 0.02 0.08 -0.09 -0.04 2.02 1.99 7rntA1 GLN 85 HG2 -0.01 0.05 -0.04 -0.04 2.40 2.35 7rntA1 GLN 85 HG3 -0.01 0.09 -0.22 -0.04 2.39 2.21 7rntA1 GLN 85 HE21 0.02 0.00 0.00 -0.04 6.97 6.96 7rntA1 GLN 85 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 7rntA1 LEU 86 H -0.02 0.16 0.10 -0.55 8.37 8.07 7rntA1 LEU 86 HA 0.00 0.09 0.60 -0.75 4.35 4.29 7rntA1 LEU 86 HB2 -0.03 0.01 0.04 -0.04 1.64 1.62 7rntA1 LEU 86 HB3 -0.02 0.00 0.10 -0.04 1.64 1.68 7rntA1 LEU 86 HG -0.11 0.01 -0.37 -0.04 1.64 1.13 7rntA1 LEU 86 HD13 -0.11 0.03 -0.03 -0.04 0.93 0.78 7rntA1 LEU 86 HD23 -0.06 -0.01 -0.10 -0.04 0.89 0.68 7rntA1 ALA 87 H -0.16 0.79 0.51 -0.55 8.40 8.99 7rntA1 ALA 87 HA -0.19 0.07 0.70 -0.75 4.34 4.16 7rntA1 ALA 87 HB3 -0.80 -0.01 -0.11 -0.04 1.41 0.45 7rntA1 GLY 88 H -0.37 0.40 0.31 -0.55 8.43 8.23 7rntA1 GLY 88 HA2 -0.14 0.07 0.30 -0.51 4.01 3.73 7rntA1 GLY 88 HA3 -0.16 0.12 0.41 -0.51 4.01 3.87 7rntA1 VAL 89 H -0.18 0.27 0.19 -0.55 8.24 7.97 7rntA1 VAL 89 HA -0.30 0.26 1.04 -0.75 4.13 4.38 7rntA1 VAL 89 HB -0.33 -0.02 0.09 -0.04 2.12 1.82 7rntA1 VAL 89 HG13 -0.27 0.01 -0.09 -0.04 0.97 0.58 7rntA1 VAL 89 HG23 -0.85 -0.01 -0.16 -0.04 0.95 -0.10 7rntA1 ILE 90 H -0.26 0.80 0.37 -0.55 8.25 8.60 7rntA1 ILE 90 HA -0.19 0.09 1.10 -0.75 4.18 4.42 7rntA1 ILE 90 HB -0.26 0.07 0.01 -0.04 1.89 1.66 7rntA1 ILE 90 HG12 -0.52 0.01 -0.16 -0.04 1.49 0.79 7rntA1 ILE 90 HG13 -0.57 -0.00 -0.28 -0.04 1.21 0.32 7rntA1 ILE 90 HG23 -0.35 -0.04 -0.37 -0.04 0.93 0.14 7rntA1 ILE 90 HD13 -1.48 -0.00 -0.22 -0.04 0.88 -0.86 7rntA1 THR 91 H 0.06 0.78 0.38 -0.55 8.28 8.95 7rntA1 THR 91 HA 0.10 0.32 0.90 -0.75 4.39 4.95 7rntA1 THR 91 HB 0.04 -0.01 -0.26 -0.04 4.32 4.04 7rntA1 THR 91 HG23 0.03 0.05 -0.18 -0.04 1.22 1.07 7rntA1 HIS 92 H 0.05 0.49 0.31 -0.55 8.41 8.71 7rntA1 HIS 92 HA -0.16 0.39 0.58 -0.75 4.63 4.68 7rntA1 HIS 92 HB2 -0.05 -0.14 0.16 -0.04 3.26 3.20 7rntA1 HIS 92 HB3 -0.10 0.04 0.06 -0.04 3.20 3.17 7rntA1 HIS 92 HD2 -0.02 -0.01 0.04 -0.04 6.97 6.93 7rntA1 HIS 92 HE1 -0.79 0.21 -0.04 -0.04 7.75 7.09 7rntA1 THR 93 H 0.08 -0.04 -0.14 -0.55 8.28 7.64 7rntA1 THR 93 HA 0.05 0.05 0.46 -0.75 4.39 4.19 7rntA1 THR 93 HB 0.04 -0.03 -0.06 -0.04 4.32 4.24 7rntA1 THR 93 HG23 0.02 -0.00 -0.11 -0.04 1.22 1.09 7rntA1 GLY 94 H 0.03 0.12 0.17 -0.55 8.43 8.21 7rntA1 GLY 94 HA2 0.02 -0.02 0.28 -0.51 4.01 3.78 7rntA1 GLY 94 HA3 0.03 0.07 0.45 -0.51 4.01 4.05 7rntA1 ALA 95 H 0.05 0.49 -0.20 -0.55 8.40 8.19 7rntA1 ALA 95 HA 0.05 0.10 0.76 -0.75 4.34 4.50 7rntA1 ALA 95 HB3 0.08 0.04 -0.39 -0.04 1.41 1.09 7rntA1 SER 96 H 0.06 0.10 0.06 -0.55 8.46 8.13 7rntA1 SER 96 HA 0.02 0.09 0.52 -0.75 4.49 4.37 7rntA1 SER 96 HB2 0.03 -0.02 0.07 -0.04 3.95 3.99 7rntA1 SER 96 HB3 0.04 0.03 0.08 -0.04 3.93 4.03 7rntA1 GLY 97 H 0.00 0.09 0.18 -0.55 8.43 8.16 7rntA1 GLY 97 HA2 -0.03 0.04 0.36 -0.51 4.01 3.87 7rntA1 GLY 97 HA3 -0.00 -0.06 0.41 -0.51 4.01 3.85 7rntA1 ASN 98 H -0.01 0.07 0.19 -0.55 8.53 8.24 7rntA1 ASN 98 HA -0.37 0.22 0.82 -0.75 4.76 4.68 7rntA1 ASN 98 HB2 -0.00 -0.03 0.11 -0.04 2.88 2.91 7rntA1 ASN 98 HB3 -0.08 0.03 0.18 -0.04 2.79 2.87 7rntA1 ASN 99 H 0.04 0.50 -0.20 -0.55 8.53 8.33 7rntA1 ASN 99 HA 0.16 0.04 0.49 -0.75 4.76 4.70 7rntA1 ASN 99 HB2 0.10 0.08 0.03 -0.04 2.88 3.05 7rntA1 ASN 99 HB3 0.11 -0.09 0.17 -0.04 2.79 2.95 7rntA1 ASN 99 HD21 0.21 -0.05 -0.03 -0.04 7.03 7.12 7rntA1 ASN 99 HD22 0.15 -0.04 0.02 -0.04 7.74 7.83 7rntA1 PHE 100 H 0.17 0.14 0.16 -0.55 8.34 8.26 7rntA1 PHE 100 HA 0.08 0.38 0.86 -0.75 4.62 5.18 7rntA1 PHE 100 HB2 0.19 -0.10 -0.07 -0.04 3.15 3.13 7rntA1 PHE 100 HB3 0.23 -0.02 -0.17 -0.04 3.06 3.07 7rntA1 PHE 100 HD2 0.02 -0.06 -0.24 -0.04 7.28 6.96 7rntA1 PHE 100 HE2 -0.13 0.00 -0.16 -0.04 7.38 7.05 7rntA1 PHE 100 HZ -0.07 -0.01 -0.16 -0.04 7.32 7.04 7rntA1 VAL 101 H 0.22 0.72 0.35 -0.55 8.24 8.97 7rntA1 VAL 101 HA 0.14 0.12 0.78 -0.75 4.13 4.41 7rntA1 VAL 101 HB 0.01 -0.03 0.10 -0.04 2.12 2.16 7rntA1 VAL 101 HG13 0.08 0.00 -0.22 -0.04 0.97 0.79 7rntA1 VAL 101 HG23 0.04 0.02 -0.18 -0.04 0.95 0.79 7rntA1 GLU 102 H -0.27 0.14 0.14 -0.55 8.60 8.06 7rntA1 GLU 102 HA -0.42 0.07 0.80 -0.75 4.29 3.99 7rntA1 GLU 102 HB2 -0.23 -0.00 0.03 -0.04 2.09 1.85 7rntA1 GLU 102 HB3 -0.27 0.14 0.10 -0.04 1.99 1.93 7rntA1 GLU 102 HG2 -1.66 -0.04 -0.06 -0.04 2.34 0.54 7rntA1 GLU 102 HG3 -0.71 -0.02 0.04 -0.04 2.34 1.62 7rntA1 CYS 103 H -0.12 0.61 0.37 -0.55 8.50 8.82 7rntA1 CYS 103 HA 0.00 0.11 0.61 -0.75 4.58 4.54 7rntA1 CYS 103 HB2 0.05 0.02 -0.05 -0.04 2.97 2.95 7rntA1 CYS 103 HB3 0.12 -0.10 -0.35 -0.04 2.97 2.60 7rntA1 THR 104 H 0.02 0.44 0.22 -0.55 8.28 8.42 7rntA1 THR 104 HA 0.00 0.28 0.79 -0.75 4.39 4.71 7rntA1 THR 104 HB -0.01 0.01 0.09 -0.04 4.32 4.36 7rntA1 THR 104 HG23 -0.02 0.03 -0.07 -0.04 1.22 1.12